Substrate
/
Generation 1
XenoSite
Baicalein
O=c1cc(-c2ccccc2)oc2cc([O-])c(O)c(O)c12
CHEBI
Copy JSON
Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 1
Show metabolites
O=C1C=C(c2ccccc2)OC2=CC(=O)C3(O)OC3(O)[C-]12
Copy JSON
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%224.358333333333333%22%20r%3D%220.5%22%20fill%3D%22rgb(30%2C94%2C255)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%224.358333333333333%22%20r%3D%220.5%22%20fill%3D%22rgb(30%2C94%2C255)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%223.2472222222222222%22%20r%3D%220.7071067811865476%22%20fill%3D%22rgb(30%2C94%2C255)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%222.136111111111111%22%20r%3D%220.8660254037844386%22%20fill%3D%22rgb(30%2C94%2C255)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%221.025%22%20r%3D%221%22%20fill%3D%22rgb(30%2C94%2C255)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%223.2472222222222222%22%20r%3D%220.5%22%20fill%3D%22rgb(0%2C200%2C37)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%223.2472222222222222%22%20r%3D%220.5%22%20fill%3D%22rgb(0%2C200%2C37)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%222.136111111111111%22%20r%3D%220.7071067811865476%22%20fill%3D%22rgb(0%2C200%2C37)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%221.025%22%20r%3D%220.8660254037844386%22%20fill%3D%22rgb(0%2C200%2C37)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%222.136111111111111%22%20r%3D%220.5%22%20fill%3D%22rgb(197%2C204%2C0)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%222.136111111111111%22%20r%3D%220.5%22%20fill%3D%22rgb(197%2C204%2C0)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%221.025%22%20r%3D%220.7071067811865476%22%20fill%3D%22rgb(197%2C204%2C0)%22%2F%3E%3Ccircle%20cx%3D%221.025%22%20cy%3D%221.025%22%20r%3D%220.5%22%20fill%3D%22rgb(255%2C47%2C0)%22%2F%3E%3Cline%20x1%3D%221.025%22%20y1%3D%221.375%22%20x2%3D%221.025%22%20y2%3D%222.897222222222222%22%20stroke%3D%22%23111%22%20stroke-width%3D%220.06%22%2F%3E%3Cline%20x1%3D%221.025%22%20y1%3D%223.5972222222222223%22%20x2%3D%221.025%22%20y2%3D%225.119444444444445%22%20stroke%3D%22%23111%22%20stroke-width%3D%220.06%22%2F%3E%3Cline%20x1%3D%220.6749999999999999%22%20y1%3D%222.136111111111111%22%20x2%3D%221.375%22%20y2%3D%222.136111111111111%22%20stroke%3D%22%23111%22%20stroke-width%3D%220.06%22%2F%3E%3Cline%20x1%3D%220.6749999999999999%22%20y1%3D%224.358333333333333%22%20x2%3D%221.375%22%20y2%3D%224.358333333333333%22%20stroke%3D%22%23111%22%20stroke-width%3D%220.06%22%2F%3E%3Ctext%20x%3D%221.025%22%20y%3D%221.025%22%20text-anchor%3D%22middle%22%20dominant-baseline%3D%22central%22%20fill%3D%22%23111%22%20stroke%3D%22%23fff%22%20stroke-width%3D%220.18%22%20paint-order%3D%22stroke%22%20font-size%3D%220.72%22%20font-weight%3D%22600%22%20font-family%3D%22system-ui%2Csans-serif%22%3E1.0%3C%2Ftext%3E%3Ctext%20x%3D%221.025%22%20y%3D%223.2472222222222222%22%20text-anchor%3D%22middle%22%20dominant-baseline%3D%22central%22%20fill%3D%22%23111%22%20stroke%3D%22%23fff%22%20stroke-width%3D%220.18%22%20paint-order%3D%22stroke%22%20font-size%3D%220.72%22%20font-weight%3D%22600%22%20font-family%3D%22system-ui%2Csans-serif%22%3E0.5%3C%2Ftext%3E%3Ctext%20x%3D%221.025%22%20y%3D%225.469444444444445%22%20text-anchor%3D%22middle%22%20dominant-baseline%3D%22central%22%20fill%3D%22%23111%22%20stroke%3D%22%23fff%22%20stroke-width%3D%220.18%22%20paint-order%3D%22stroke%22%20font-size%3D%220.72%22%20font-weight%3D%22600%22%20font-family%3D%22system-ui%2Csans-serif%22%3E0.0%3C%2Ftext%3E%3C%2Fsvg%3E){kind=small}
%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22229.9%22%20cy%3D%2249.4%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22219.3%22%20cy%3D%22113.5%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22169.1%22%20cy%3D%2272.4%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22128.6%22%20cy%3D%2287.6%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22148.8%22%20cy%3D%2280.0%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22185.8%22%20cy%3D%2286.1%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22178.8%22%20cy%3D%22128.8%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22182.3%22%20cy%3D%22107.4%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22202.6%22%20cy%3D%2299.8%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22189.3%22%20cy%3D%2264.7%22%20style%3D%22fill%3Argb(254%2C254%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22111.8%22%20cy%3D%2273.9%22%20style%3D%22fill%3Argb(253%2C253%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22108.3%22%20cy%3D%2295.3%22%20style%3D%22fill%3Argb(253%2C253%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22162.0%22%20cy%3D%22115.1%22%20style%3D%22fill%3Argb(253%2C253%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22145.3%22%20cy%3D%22101.4%22%20style%3D%22fill%3Argb(250%2C252%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22209.6%22%20cy%3D%2257.1%22%20style%3D%22fill%3Argb(235%2C243%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22226.3%22%20cy%3D%2270.8%22%20style%3D%22fill%3Argb(230%2C239%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2295.1%22%20cy%3D%2260.2%22%20style%3D%22fill%3Argb(228%2C238%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2288.0%22%20cy%3D%22102.9%22%20style%3D%22fill%3Argb(228%2C238%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2274.8%22%20cy%3D%2267.8%22%20style%3D%22fill%3Argb(223%2C235%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2271.3%22%20cy%3D%2289.2%22%20style%3D%22fill%3Argb(223%2C235%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22222.8%22%20cy%3D%2292.2%22%20style%3D%22fill%3Argb(196%2C217%2C255)%22%2F%3E%3C%2Fg%3E%3Cg%20class%3D%22mol_halo%22%20style%3D%22stroke%3Awhite%3Bopacity%3A0.5%3Bstroke-linecap%3Around%3Bstroke-linejoin%3Around%22%3E%3Cg%20id%3D%22mol_halo_xeno_dfdda5e33e%22%2F%3E%3Cuse%20href%3D%22%23lines_xeno_dfdda5e33e%22%20style%3D%22stroke-width%3A4.0%22%2F%3E%3Cuse%20href%3D%22%23text_xeno_dfdda5e33e%22%20style%3D%22stroke-width%3A2.0%22%2F%3E%3C%2Fg%3E%3Cg%20class%3D%22lines%22%20style%3D%22stroke%3A%23000000%3Bstroke-width%3A2.0%3Bstroke-opacity%3A1%3Bstroke-linecap%3Around%3Bstroke-linejoin%3Around%22%3E%3Cg%20id%3D%22lines_xeno_dfdda5e33e%22%3E%3Cpath%20class%3D%22bond-0%20atom-0%20atom-1%22%20d%3D%22m179.8%20136.8l-7.6%20-20%22%2F%3E%3Cpath%20class%3D%22bond-0%20atom-0%20atom-1%22%20d%3D%22m183.3%20135.4l-7.5%20-20%22%2F%3E%3Cpath%20class%3D%22bond-1%20atom-1%20atom-2%22%20d%3D%22m174.4%20117.1l-24.7%20-4%22%2F%3E%3Cpath%20class%3D%22bond-2%20atom-2%20atom-3%22%20d%3D%22m149.7%20113.1l-8.8%20-23.4%22%2F%3E%3Cpath%20class%3D%22bond-2%20atom-2%20atom-3%22%20d%3D%22m152.5%20109.7l-7.3%20-19.3%22%2F%3E%3Cpath%20class%3D%22bond-3%20atom-3%20atom-4%22%20d%3D%22m140.9%2089.7l-24.7%20-4.1%22%2F%3E%3Cpath%20class%3D%22bond-4%20atom-4%20atom-5%22%20d%3D%22m116.2%2085.6l-8.8%20-23.4%22%2F%3E%3Cpath%20class%3D%22bond-4%20atom-4%20atom-5%22%20d%3D%22m112%2084.9l-7.3%20-19.3%22%2F%3E%3Cpath%20class%3D%22bond-5%20atom-5%20atom-6%22%20d%3D%22m107.4%2062.2l-24.7%20-4.1%22%2F%3E%3Cpath%20class%3D%22bond-6%20atom-6%20atom-7%22%20d%3D%22m82.7%2058.1l-15.8%2019.4%22%2F%3E%3Cpath%20class%3D%22bond-6%20atom-6%20atom-7%22%20d%3D%22m84.3%2062.2l-13.1%2016%22%2F%3E%3Cpath%20class%3D%22bond-7%20atom-7%20atom-8%22%20d%3D%22m66.9%2077.5l8.8%2023.4%22%2F%3E%3Cpath%20class%3D%22bond-8%20atom-8%20atom-9%22%20d%3D%22m75.7%20100.9l24.7%204%22%2F%3E%3Cpath%20class%3D%22bond-8%20atom-8%20atom-9%22%20d%3D%22m78.4%2097.5l20.4%203.4%22%2F%3E%3Cpath%20class%3D%22bond-9%20atom-3%20atom-10%22%20d%3D%22m140.9%2089.7l12.1%20-14.9%22%2F%3E%3Cpath%20class%3D%22bond-10%20atom-10%20atom-11%22%20d%3D%22m160.8%2071l20.6%203.4%22%2F%3E%3Cpath%20class%3D%22bond-11%20atom-11%20atom-12%22%20d%3D%22m181.4%2074.4l15.9%20-19.3%22%2F%3E%3Cpath%20class%3D%22bond-11%20atom-11%20atom-12%22%20d%3D%22m185.7%2075.1l13.1%20-16%22%2F%3E%3Cpath%20class%3D%22bond-12%20atom-12%20atom-13%22%20d%3D%22m197.3%2055.1l24.6%204%22%2F%3E%3Cpath%20class%3D%22bond-13%20atom-13%20atom-14%22%20d%3D%22m221.9%2059.1l12.2%20-14.8%22%2F%3E%3Cpath%20class%3D%22bond-14%20atom-13%20atom-15%22%20d%3D%22m221.9%2059.1l8.9%2023.4%22%2F%3E%3Cpath%20class%3D%22bond-14%20atom-13%20atom-15%22%20d%3D%22m219.2%2062.5l7.3%2019.3%22%2F%3E%3Cpath%20class%3D%22bond-15%20atom-15%20atom-16%22%20d%3D%22m230.8%2082.5l20.5%203.4%22%2F%3E%3Cpath%20class%3D%22bond-16%20atom-15%20atom-17%22%20d%3D%22m230.8%2082.5l-15.9%2019.3%22%2F%3E%3Cpath%20class%3D%22bond-17%20atom-17%20atom-18%22%20d%3D%22m214.9%20101.8l7.2%2019%22%2F%3E%3Cpath%20class%3D%22bond-18%20atom-17%20atom-19%22%20d%3D%22m214.9%20101.8l-24.7%20-4%22%2F%3E%3Cpath%20class%3D%22bond-18%20atom-17%20atom-19%22%20d%3D%22m213.4%2097.8l-20.4%20-3.4%22%2F%3E%3Cpath%20class%3D%22bond-19%20atom-19%20atom-1%22%20d%3D%22m190.2%2097.8l-15.8%2019.3%22%2F%3E%3Cpath%20class%3D%22bond-20%20atom-9%20atom-4%22%20d%3D%22m100.4%20104.9l15.8%20-19.3%22%2F%3E%3Cpath%20class%3D%22bond-21%20atom-19%20atom-11%22%20d%3D%22m190.2%2097.8l-8.8%20-23.4%22%2F%3E%3Cpath%20d%3D%22m173.1%20116.9l1.3%200.2%20l0.8%20-1%22%2F%3E%3Cpath%20d%3D%22m150.9%20113.3l-1.2%20-0.2%20l-0.4%20-1.2%22%2F%3E%3Cpath%20d%3D%22m107.8%2063.4l-0.4%20-1.2%20l-1.2%20-0.2%22%2F%3E%3Cpath%20d%3D%22m84%2058.3l-1.3%20-0.2%20l-0.8%201%22%2F%3E%3Cpath%20d%3D%22m67.7%2076.5l-0.8%201%20l0.4%201.1%22%2F%3E%3Cpath%20d%3D%22m75.3%2099.7l0.4%201.2%20l1.2%200.2%22%2F%3E%3Cpath%20d%3D%22m99.1%20104.7l1.3%200.2%20l0.8%20-0.9%22%2F%3E%3Cpath%20d%3D%22m196.5%2056l0.8%20-0.9%20l1.2%200.2%22%2F%3E%3C%2Fg%3E%3C%2Fg%3E%3Cg%20class%3D%22text%22%3E%3Cg%20id%3D%22text_xeno_dfdda5e33e%22%3E%3Cpath%20class%3D%22atom-0%22%20d%3D%22M%20179.9%20140.5%20Q%20179.9%20138.8%2C%20180.8%20137.9%20Q%20181.6%20136.9%2C%20183.2%20136.9%20Q%20184.8%20136.9%2C%20185.6%20137.9%20Q%20186.4%20138.8%2C%20186.4%20140.5%20Q%20186.4%20142.2%2C%20185.6%20143.2%20Q%20184.7%20144.2%2C%20183.2%20144.2%20Q%20181.6%20144.2%2C%20180.8%20143.2%20Q%20179.9%20142.3%2C%20179.9%20140.5%20M%20183.2%20143.4%20Q%20184.3%20143.4%2C%20184.9%20142.7%20Q%20185.4%20141.9%2C%20185.4%20140.5%20Q%20185.4%20139.1%2C%20184.9%20138.4%20Q%20184.3%20137.7%2C%20183.2%20137.7%20Q%20182.1%20137.7%2C%20181.5%20138.4%20Q%20180.9%20139.1%2C%20180.9%20140.5%20Q%20180.9%20142.0%2C%20181.5%20142.7%20Q%20182.1%20143.4%2C%20183.2%20143.4%20%22%2F%3E%3Cpath%20class%3D%22atom-10%22%20d%3D%22M%20153.5%2070.3%20Q%20153.5%2068.6%2C%20154.3%2067.7%20Q%20155.2%2066.7%2C%20156.7%2066.7%20Q%20158.3%2066.7%2C%20159.2%2067.7%20Q%20160.0%2068.6%2C%20160.0%2070.3%20Q%20160.0%2072.1%2C%20159.1%2073.0%20Q%20158.3%2074.0%2C%20156.7%2074.0%20Q%20155.2%2074.0%2C%20154.3%2073.0%20Q%20153.5%2072.1%2C%20153.5%2070.3%20M%20156.7%2073.2%20Q%20157.8%2073.2%2C%20158.4%2072.5%20Q%20159.0%2071.8%2C%20159.0%2070.3%20Q%20159.0%2069.0%2C%20158.4%2068.3%20Q%20157.8%2067.5%2C%20156.7%2067.5%20Q%20155.7%2067.5%2C%20155.1%2068.2%20Q%20154.5%2068.9%2C%20154.5%2070.3%20Q%20154.5%2071.8%2C%20155.1%2072.5%20Q%20155.7%2073.2%2C%20156.7%2073.2%20%22%2F%3E%3Cpath%20class%3D%22atom-14%22%20d%3D%22M%20234.5%2039.8%20Q%20234.5%2038.1%2C%20235.4%2037.2%20Q%20236.2%2036.2%2C%20237.8%2036.2%20Q%20239.4%2036.2%2C%20240.2%2037.2%20Q%20241.0%2038.1%2C%20241.0%2039.8%20Q%20241.0%2041.5%2C%20240.2%2042.5%20Q%20239.3%2043.5%2C%20237.8%2043.5%20Q%20236.2%2043.5%2C%20235.4%2042.5%20Q%20234.5%2041.5%2C%20234.5%2039.8%20M%20237.8%2042.7%20Q%20238.9%2042.7%2C%20239.4%2042.0%20Q%20240.0%2041.2%2C%20240.0%2039.8%20Q%20240.0%2038.4%2C%20239.4%2037.7%20Q%20238.9%2037.0%2C%20237.8%2037.0%20Q%20236.7%2037.0%2C%20236.1%2037.7%20Q%20235.5%2038.4%2C%20235.5%2039.8%20Q%20235.5%2041.2%2C%20236.1%2042.0%20Q%20236.7%2042.7%2C%20237.8%2042.7%20%22%2F%3E%3Cpath%20class%3D%22atom-14%22%20d%3D%22M%20242.0%2037.4%20L%20244.5%2037.4%20L%20244.5%2037.9%20L%20242.0%2037.9%20L%20242.0%2037.4%20%22%2F%3E%3Cpath%20class%3D%22atom-16%22%20d%3D%22M%20252.2%2086.6%20Q%20252.2%2084.9%2C%20253.0%2083.9%20Q%20253.9%2083.0%2C%20255.4%2083.0%20Q%20257.0%2083.0%2C%20257.8%2083.9%20Q%20258.7%2084.9%2C%20258.7%2086.6%20Q%20258.7%2088.3%2C%20257.8%2089.3%20Q%20257.0%2090.3%2C%20255.4%2090.3%20Q%20253.9%2090.3%2C%20253.0%2089.3%20Q%20252.2%2088.3%2C%20252.2%2086.6%20M%20255.4%2089.5%20Q%20256.5%2089.5%2C%20257.1%2088.7%20Q%20257.7%2088.0%2C%20257.7%2086.6%20Q%20257.7%2085.2%2C%20257.1%2084.5%20Q%20256.5%2083.8%2C%20255.4%2083.8%20Q%20254.3%2083.8%2C%20253.8%2084.5%20Q%20253.2%2085.2%2C%20253.2%2086.6%20Q%20253.2%2088.0%2C%20253.8%2088.7%20Q%20254.3%2089.5%2C%20255.4%2089.5%20%22%2F%3E%3Cpath%20class%3D%22atom-16%22%20d%3D%22M%20259.8%2083.1%20L%20260.7%2083.1%20L%20260.7%2086.1%20L%20264.4%2086.1%20L%20264.4%2083.1%20L%20265.3%2083.1%20L%20265.3%2090.2%20L%20264.4%2090.2%20L%20264.4%2086.9%20L%20260.7%2086.9%20L%20260.7%2090.2%20L%20259.8%2090.2%20L%20259.8%2083.1%20%22%2F%3E%3Cpath%20class%3D%22atom-18%22%20d%3D%22M%20220.5%20125.3%20Q%20220.5%20123.6%2C%20221.3%20122.6%20Q%20222.1%20121.7%2C%20223.7%20121.7%20Q%20225.3%20121.7%2C%20226.1%20122.6%20Q%20227.0%20123.6%2C%20227.0%20125.3%20Q%20227.0%20127.0%2C%20226.1%20128.0%20Q%20225.3%20128.9%2C%20223.7%20128.9%20Q%20222.2%20128.9%2C%20221.3%20128.0%20Q%20220.5%20127.0%2C%20220.5%20125.3%20M%20223.7%20128.1%20Q%20224.8%20128.1%2C%20225.4%20127.4%20Q%20226.0%20126.7%2C%20226.0%20125.3%20Q%20226.0%20123.9%2C%20225.4%20123.2%20Q%20224.8%20122.5%2C%20223.7%20122.5%20Q%20222.6%20122.5%2C%20222.0%20123.2%20Q%20221.5%20123.9%2C%20221.5%20125.3%20Q%20221.5%20126.7%2C%20222.0%20127.4%20Q%20222.6%20128.1%2C%20223.7%20128.1%20%22%2F%3E%3Cpath%20class%3D%22atom-18%22%20d%3D%22M%20228.1%20121.7%20L%20229.0%20121.7%20L%20229.0%20124.7%20L%20232.7%20124.7%20L%20232.7%20121.7%20L%20233.6%20121.7%20L%20233.6%20128.8%20L%20232.7%20128.8%20L%20232.7%20125.5%20L%20229.0%20125.5%20L%20229.0%20128.8%20L%20228.1%20128.8%20L%20228.1%20121.7%20%22%2F%3E%3C%2Fg%3E%3C!--%20END%20OF%20HEADER%20--%3E%3C%2Fg%3E%3Cg%20class%3D%22overlay%22%3E%3Cg%20id%3D%22overlay_xeno_dfdda5e33e%22%2F%3E%3C%2Fg%3E%3Cscript%20type%3D%22application%2Fjson%22%3E%7B%26quot%3Bcoords%26quot%3B%3A%20%5B%5B183.2%2C%20140.5%5D%2C%20%5B174.4%2C%20117.1%5D%2C%20%5B149.7%2C%20113.1%5D%2C%20%5B140.9%2C%2089.7%5D%2C%20%5B116.2%2C%2085.6%5D%2C%20%5B107.4%2C%2062.2%5D%2C%20%5B82.7%2C%2058.1%5D%2C%20%5B66.9%2C%2077.5%5D%2C%20%5B75.7%2C%20100.9%5D%2C%20%5B100.4%2C%20104.9%5D%2C%20%5B156.7%2C%2070.3%5D%2C%20%5B181.4%2C%2074.4%5D%2C%20%5B197.3%2C%2055.1%5D%2C%20%5B221.9%2C%2059.1%5D%2C%20%5B237.8%2C%2039.8%5D%2C%20%5B230.8%2C%2082.5%5D%2C%20%5B255.4%2C%2086.6%5D%2C%20%5B214.9%2C%20101.8%5D%2C%20%5B223.7%2C%20125.2%5D%2C%20%5B190.2%2C%2097.8%5D%5D%2C%20%26quot%3Bscale%26quot%3B%3A%2020%7D%3C%2Fscript%3E%3C%2Fsvg%3E)
![O=C1C=C(c2ccccc2)OC2=CC(=O)C3(O)OC3(O)[C-]12 N-Dealkylation prediction](data:image/svg+xml;utf8,%3C%3Fxml%20version%3D%221.0%22%20%3F%3E%3Csvg%20xmlns%3D%22http%3A%2F%2Fwww.w3.org%2F2000%2Fsvg%22%20xmlns%3Axlink%3D%22http%3A%2F%2Fwww.w3.org%2F1999%2Fxlink%22%20version%3D%221.1%22%20baseProfile%3D%22full%22%20xml%3Aspace%3D%22preserve%22%20width%3D%22247.6%22%20height%3D%22160.7%22%20viewBox%3D%2236.4%209.8%20247.6%20160.7%22%3E%3Cg%20class%3D%22shading%22%3E%3Cg%20id%3D%22shading_xeno_e3039a90b3%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22185.6%22%20cy%3D%2286.0%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22209.5%22%20cy%3D%2257.0%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22226.2%22%20cy%3D%2270.8%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22182.0%22%20cy%3D%22107.4%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22111.5%22%20cy%3D%2273.5%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22107.9%22%20cy%3D%2294.9%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2294.7%22%20cy%3D%2259.7%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2287.5%22%20cy%3D%22102.5%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2274.4%22%20cy%3D%2267.3%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2270.8%22%20cy%3D%2288.7%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22189.2%22%20cy%3D%2264.6%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22128.2%22%20cy%3D%2287.3%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22148.5%22%20cy%3D%2279.7%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22144.9%22%20cy%3D%22101.1%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22161.6%22%20cy%3D%22115.0%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22168.8%22%20cy%3D%2272.2%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22229.8%22%20cy%3D%2249.4%22%20style%3D%22fill%3Argb(254%2C254%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22227.0%22%20cy%3D%22104.0%22%20style%3D%22fill%3Argb(251%2C252%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22222.6%22%20cy%3D%2292.2%22%20style%3D%22fill%3Argb(249%2C251%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22235.0%22%20cy%3D%2294.3%22%20style%3D%22fill%3Argb(248%2C250%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22178.4%22%20cy%3D%22128.8%22%20style%3D%22fill%3Argb(236%2C243%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22202.3%22%20cy%3D%2299.8%22%20style%3D%22fill%3Argb(186%2C211%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22212.6%22%20cy%3D%22114.2%22%20style%3D%22fill%3Argb(136%2C178%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22242.3%22%20cy%3D%2278.2%22%20style%3D%22fill%3Argb(79%2C136%2C255)%22%2F%3E%3C%2Fg%3E%3Cg%20class%3D%22mol_halo%22%20style%3D%22stroke%3Awhite%3Bopacity%3A0.5%3Bstroke-linecap%3Around%3Bstroke-linejoin%3Around%22%3E%3Cg%20id%3D%22mol_halo_xeno_e3039a90b3%22%2F%3E%3Cuse%20href%3D%22%23lines_xeno_e3039a90b3%22%20style%3D%22stroke-width%3A4.0%22%2F%3E%3Cuse%20href%3D%22%23text_xeno_e3039a90b3%22%20style%3D%22stroke-width%3A2.0%22%2F%3E%3C%2Fg%3E%3Cg%20class%3D%22lines%22%20style%3D%22stroke%3A%23000000%3Bstroke-width%3A2.0%3Bstroke-opacity%3A1%3Bstroke-linecap%3Around%3Bstroke-linejoin%3Around%22%3E%3Cg%20id%3D%22lines_xeno_e3039a90b3%22%3E%3Cpath%20class%3D%22bond-0%20atom-0%20atom-1%22%20d%3D%22m179.3%20136.7l-7.5%20-20%22%2F%3E%3Cpath%20class%3D%22bond-0%20atom-0%20atom-1%22%20d%3D%22m182.8%20135.4l-7.4%20-20%22%2F%3E%3Cpath%20class%3D%22bond-1%20atom-1%20atom-2%22%20d%3D%22m174%20117l-24.7%20-4.1%22%2F%3E%3Cpath%20class%3D%22bond-2%20atom-2%20atom-3%22%20d%3D%22m149.3%20112.9l-8.8%20-23.5%22%2F%3E%3Cpath%20class%3D%22bond-2%20atom-2%20atom-3%22%20d%3D%22m152%20109.5l-7.2%20-19.4%22%2F%3E%3Cpath%20class%3D%22bond-3%20atom-3%20atom-4%22%20d%3D%22m140.5%2089.4l-24.7%20-4.2%22%2F%3E%3Cpath%20class%3D%22bond-4%20atom-4%20atom-5%22%20d%3D%22m115.8%2085.2l-8.7%20-23.4%22%2F%3E%3Cpath%20class%3D%22bond-4%20atom-4%20atom-5%22%20d%3D%22m111.6%2084.5l-7.3%20-19.4%22%2F%3E%3Cpath%20class%3D%22bond-5%20atom-5%20atom-6%22%20d%3D%22m107.1%2061.8l-24.7%20-4.2%22%2F%3E%3Cpath%20class%3D%22bond-6%20atom-6%20atom-7%22%20d%3D%22m82.4%2057.6l-16%2019.3%22%2F%3E%3Cpath%20class%3D%22bond-6%20atom-6%20atom-7%22%20d%3D%22m83.9%2061.7l-13.2%2015.9%22%2F%3E%3Cpath%20class%3D%22bond-7%20atom-7%20atom-8%22%20d%3D%22m66.4%2076.9l8.8%2023.5%22%2F%3E%3Cpath%20class%3D%22bond-8%20atom-8%20atom-9%22%20d%3D%22m75.2%20100.4l24.7%204.2%22%2F%3E%3Cpath%20class%3D%22bond-8%20atom-8%20atom-9%22%20d%3D%22m77.9%2097l20.5%203.5%22%2F%3E%3Cpath%20class%3D%22bond-9%20atom-3%20atom-10%22%20d%3D%22m140.5%2089.4l12.2%20-14.8%22%2F%3E%3Cpath%20class%3D%22bond-10%20atom-10%20atom-11%22%20d%3D%22m160.6%2070.8l20.6%203.4%22%2F%3E%3Cpath%20class%3D%22bond-11%20atom-11%20atom-12%22%20d%3D%22m181.2%2074.2l15.9%20-19.3%22%2F%3E%3Cpath%20class%3D%22bond-11%20atom-11%20atom-12%22%20d%3D%22m185.5%2075l13.2%20-16%22%2F%3E%3Cpath%20class%3D%22bond-12%20atom-12%20atom-13%22%20d%3D%22m197.1%2054.9l24.7%204.2%22%2F%3E%3Cpath%20class%3D%22bond-13%20atom-13%20atom-14%22%20d%3D%22m222.6%2061.1l12.9%20-15.6%22%2F%3E%3Cpath%20class%3D%22bond-13%20atom-13%20atom-14%22%20d%3D%22m219.7%2058.7l12.9%20-15.6%22%2F%3E%3Cpath%20class%3D%22bond-14%20atom-13%20atom-15%22%20d%3D%22m221.8%2059.1l8.8%2023.5%22%2F%3E%3Cpath%20class%3D%22bond-15%20atom-15%20atom-16%22%20d%3D%22m230.6%2082.6l19.4%20-7.3%22%2F%3E%3Cpath%20class%3D%22bond-16%20atom-15%20atom-17%22%20d%3D%22m230.6%2082.6l7.1%2019%22%2F%3E%3Cpath%20class%3D%22bond-17%20atom-17%20atom-18%22%20d%3D%22m235.3%20105.4l-20.7%20-3.5%22%2F%3E%3Cpath%20class%3D%22bond-18%20atom-18%20atom-19%22%20d%3D%22m214.6%20101.9l-3.4%2020.3%22%2F%3E%3Cpath%20class%3D%22bond-19%20atom-18%20atom-20%22%20d%3D%22m214.6%20101.9l-21.1%20-3.6%22%2F%3E%3Cpath%20class%3D%22bond-20%20atom-20%20atom-1%22%20d%3D%22m186.4%20102l-12.4%2015%22%2F%3E%3Cpath%20class%3D%22bond-21%20atom-9%20atom-4%22%20d%3D%22m99.9%20104.6l15.9%20-19.4%22%2F%3E%3Cpath%20class%3D%22bond-22%20atom-20%20atom-11%22%20d%3D%22m188.3%2093.3l-7.1%20-19.1%22%2F%3E%3Cpath%20class%3D%22bond-23%20atom-18%20atom-15%22%20d%3D%22m214.6%20101.9l16%20-19.3%22%2F%3E%3Cpath%20d%3D%22m172.7%20116.8l1.3%200.2%20l0.6%20-0.7%22%2F%3E%3Cpath%20d%3D%22m150.5%20113.1l-1.2%20-0.2%20l-0.5%20-1.2%22%2F%3E%3Cpath%20d%3D%22m107.5%2062.9l-0.4%20-1.1%20l-1.3%20-0.2%22%2F%3E%3Cpath%20d%3D%22m83.6%2057.8l-1.2%20-0.2%20l-0.8%201%22%2F%3E%3Cpath%20d%3D%22m67.2%2076l-0.8%200.9%20l0.5%201.2%22%2F%3E%3Cpath%20d%3D%22m74.7%2099.2l0.5%201.2%20l1.2%200.2%22%2F%3E%3Cpath%20d%3D%22m98.6%20104.3l1.3%200.3%20l0.8%20-1%22%2F%3E%3Cpath%20d%3D%22m196.3%2055.9l0.8%20-1%20l1.3%200.2%22%2F%3E%3Cpath%20d%3D%22m220.6%2058.9l1.2%200.2%20l0.5%201.2%22%2F%3E%3C%2Fg%3E%3C%2Fg%3E%3Cg%20class%3D%22text%22%3E%3Cg%20id%3D%22text_xeno_e3039a90b3%22%3E%3Cpath%20class%3D%22atom-0%22%20d%3D%22M%20179.5%20140.5%20Q%20179.5%20138.8%2C%20180.3%20137.9%20Q%20181.2%20136.9%2C%20182.7%20136.9%20Q%20184.3%20136.9%2C%20185.1%20137.9%20Q%20186.0%20138.8%2C%20186.0%20140.5%20Q%20186.0%20142.2%2C%20185.1%20143.2%20Q%20184.3%20144.2%2C%20182.7%20144.2%20Q%20181.2%20144.2%2C%20180.3%20143.2%20Q%20179.5%20142.3%2C%20179.5%20140.5%20M%20182.7%20143.4%20Q%20183.8%20143.4%2C%20184.4%20142.7%20Q%20185.0%20141.9%2C%20185.0%20140.5%20Q%20185.0%20139.1%2C%20184.4%20138.4%20Q%20183.8%20137.7%2C%20182.7%20137.7%20Q%20181.6%20137.7%2C%20181.1%20138.4%20Q%20180.5%20139.1%2C%20180.5%20140.5%20Q%20180.5%20142.0%2C%20181.1%20142.7%20Q%20181.6%20143.4%2C%20182.7%20143.4%20%22%2F%3E%3Cpath%20class%3D%22atom-10%22%20d%3D%22M%20153.2%2070.1%20Q%20153.2%2068.4%2C%20154.1%2067.5%20Q%20154.9%2066.5%2C%20156.5%2066.5%20Q%20158.1%2066.5%2C%20158.9%2067.5%20Q%20159.7%2068.4%2C%20159.7%2070.1%20Q%20159.7%2071.8%2C%20158.9%2072.8%20Q%20158.0%2073.8%2C%20156.5%2073.8%20Q%20154.9%2073.8%2C%20154.1%2072.8%20Q%20153.2%2071.8%2C%20153.2%2070.1%20M%20156.5%2073.0%20Q%20157.6%2073.0%2C%20158.1%2072.3%20Q%20158.7%2071.5%2C%20158.7%2070.1%20Q%20158.7%2068.7%2C%20158.1%2068.0%20Q%20157.6%2067.3%2C%20156.5%2067.3%20Q%20155.4%2067.3%2C%20154.8%2068.0%20Q%20154.2%2068.7%2C%20154.2%2070.1%20Q%20154.2%2071.5%2C%20154.8%2072.3%20Q%20155.4%2073.0%2C%20156.5%2073.0%20%22%2F%3E%3Cpath%20class%3D%22atom-14%22%20d%3D%22M%20234.5%2039.8%20Q%20234.5%2038.1%2C%20235.4%2037.2%20Q%20236.2%2036.2%2C%20237.8%2036.2%20Q%20239.4%2036.2%2C%20240.2%2037.2%20Q%20241.0%2038.1%2C%20241.0%2039.8%20Q%20241.0%2041.5%2C%20240.2%2042.5%20Q%20239.3%2043.5%2C%20237.8%2043.5%20Q%20236.2%2043.5%2C%20235.4%2042.5%20Q%20234.5%2041.5%2C%20234.5%2039.8%20M%20237.8%2042.7%20Q%20238.9%2042.7%2C%20239.5%2042.0%20Q%20240.0%2041.2%2C%20240.0%2039.8%20Q%20240.0%2038.4%2C%20239.5%2037.7%20Q%20238.9%2037.0%2C%20237.8%2037.0%20Q%20236.7%2037.0%2C%20236.1%2037.7%20Q%20235.5%2038.4%2C%20235.5%2039.8%20Q%20235.5%2041.2%2C%20236.1%2042.0%20Q%20236.7%2042.7%2C%20237.8%2042.7%20%22%2F%3E%3Cpath%20class%3D%22atom-16%22%20d%3D%22M%20250.8%2073.8%20Q%20250.8%2072.1%2C%20251.6%2071.2%20Q%20252.5%2070.2%2C%20254.1%2070.2%20Q%20255.6%2070.2%2C%20256.5%2071.2%20Q%20257.3%2072.1%2C%20257.3%2073.8%20Q%20257.3%2075.6%2C%20256.5%2076.5%20Q%20255.6%2077.5%2C%20254.1%2077.5%20Q%20252.5%2077.5%2C%20251.6%2076.5%20Q%20250.8%2075.6%2C%20250.8%2073.8%20M%20254.1%2076.7%20Q%20255.1%2076.7%2C%20255.7%2076.0%20Q%20256.3%2075.3%2C%20256.3%2073.8%20Q%20256.3%2072.4%2C%20255.7%2071.7%20Q%20255.1%2071.0%2C%20254.1%2071.0%20Q%20253.0%2071.0%2C%20252.4%2071.7%20Q%20251.8%2072.4%2C%20251.8%2073.8%20Q%20251.8%2075.3%2C%20252.4%2076.0%20Q%20253.0%2076.7%2C%20254.1%2076.7%20%22%2F%3E%3Cpath%20class%3D%22atom-16%22%20d%3D%22M%20258.4%2070.3%20L%20259.4%2070.3%20L%20259.4%2073.3%20L%20263.0%2073.3%20L%20263.0%2070.3%20L%20264.0%2070.3%20L%20264.0%2077.4%20L%20263.0%2077.4%20L%20263.0%2074.1%20L%20259.4%2074.1%20L%20259.4%2077.4%20L%20258.4%2077.4%20L%20258.4%2070.3%20%22%2F%3E%3Cpath%20class%3D%22atom-17%22%20d%3D%22M%20236.1%20106.1%20Q%20236.1%20104.4%2C%20236.9%20103.4%20Q%20237.8%20102.5%2C%20239.3%20102.5%20Q%20240.9%20102.5%2C%20241.7%20103.4%20Q%20242.6%20104.4%2C%20242.6%20106.1%20Q%20242.6%20107.8%2C%20241.7%20108.8%20Q%20240.9%20109.7%2C%20239.3%20109.7%20Q%20237.8%20109.7%2C%20236.9%20108.8%20Q%20236.1%20107.8%2C%20236.1%20106.1%20M%20239.3%20108.9%20Q%20240.4%20108.9%2C%20241.0%20108.2%20Q%20241.6%20107.5%2C%20241.6%20106.1%20Q%20241.6%20104.7%2C%20241.0%20104.0%20Q%20240.4%20103.3%2C%20239.3%20103.3%20Q%20238.3%20103.3%2C%20237.7%20104.0%20Q%20237.1%20104.7%2C%20237.1%20106.1%20Q%20237.1%20107.5%2C%20237.7%20108.2%20Q%20238.3%20108.9%2C%20239.3%20108.9%20%22%2F%3E%3Cpath%20class%3D%22atom-19%22%20d%3D%22M%20207.2%20126.6%20Q%20207.2%20124.9%2C%20208.1%20123.9%20Q%20208.9%20123.0%2C%20210.5%20123.0%20Q%20212.0%20123.0%2C%20212.9%20123.9%20Q%20213.7%20124.9%2C%20213.7%20126.6%20Q%20213.7%20128.3%2C%20212.9%20129.3%20Q%20212.0%20130.3%2C%20210.5%20130.3%20Q%20208.9%20130.3%2C%20208.1%20129.3%20Q%20207.2%20128.3%2C%20207.2%20126.6%20M%20210.5%20129.5%20Q%20211.6%20129.5%2C%20212.1%20128.8%20Q%20212.7%20128.0%2C%20212.7%20126.6%20Q%20212.7%20125.2%2C%20212.1%20124.5%20Q%20211.6%20123.8%2C%20210.5%20123.8%20Q%20209.4%20123.8%2C%20208.8%20124.5%20Q%20208.2%20125.2%2C%20208.2%20126.6%20Q%20208.2%20128.0%2C%20208.8%20128.8%20Q%20209.4%20129.5%2C%20210.5%20129.5%20%22%2F%3E%3Cpath%20class%3D%22atom-19%22%20d%3D%22M%20214.8%20123.1%20L%20215.8%20123.1%20L%20215.8%20126.1%20L%20219.4%20126.1%20L%20219.4%20123.1%20L%20220.4%20123.1%20L%20220.4%20130.2%20L%20219.4%20130.2%20L%20219.4%20126.9%20L%20215.8%20126.9%20L%20215.8%20130.2%20L%20214.8%20130.2%20L%20214.8%20123.1%20%22%2F%3E%3Cpath%20class%3D%22atom-20%22%20d%3D%22M%20187.2%2097.8%20Q%20187.2%2096.0%2C%20188.0%2095.1%20Q%20188.9%2094.1%2C%20190.4%2094.1%20Q%20191.9%2094.1%2C%20192.7%2095.2%20L%20192.0%2095.7%20Q%20191.4%2095.0%2C%20190.4%2095.0%20Q%20189.4%2095.0%2C%20188.8%2095.7%20Q%20188.2%2096.4%2C%20188.2%2097.8%20Q%20188.2%2099.2%2C%20188.8%2099.9%20Q%20189.4%20100.6%2C%20190.5%20100.6%20Q%20191.3%20100.6%2C%20192.2%20100.1%20L%20192.5%20100.9%20Q%20192.1%20101.1%2C%20191.6%20101.3%20Q%20191.0%20101.4%2C%20190.4%20101.4%20Q%20188.9%20101.4%2C%20188.0%20100.5%20Q%20187.2%2099.5%2C%20187.2%2097.8%20%22%2F%3E%3Cpath%20class%3D%22atom-20%22%20d%3D%22M%20193.5%2095.3%20L%20196.0%2095.3%20L%20196.0%2095.8%20L%20193.5%2095.8%20L%20193.5%2095.3%20%22%2F%3E%3C%2Fg%3E%3C!--%20END%20OF%20HEADER%20--%3E%3C%2Fg%3E%3Cg%20class%3D%22overlay%22%3E%3Cg%20id%3D%22overlay_xeno_e3039a90b3%22%2F%3E%3C%2Fg%3E%3Cscript%20type%3D%22application%2Fjson%22%3E%7B%26quot%3Bcoords%26quot%3B%3A%20%5B%5B182.7%2C%20140.5%5D%2C%20%5B174.0%2C%20117.0%5D%2C%20%5B149.3%2C%20112.9%5D%2C%20%5B140.5%2C%2089.4%5D%2C%20%5B115.8%2C%2085.2%5D%2C%20%5B107.1%2C%2061.8%5D%2C%20%5B82.4%2C%2057.6%5D%2C%20%5B66.4%2C%2076.9%5D%2C%20%5B75.2%2C%20100.4%5D%2C%20%5B99.9%2C%20104.6%5D%2C%20%5B156.5%2C%2070.1%5D%2C%20%5B181.2%2C%2074.2%5D%2C%20%5B197.1%2C%2054.9%5D%2C%20%5B221.8%2C%2059.1%5D%2C%20%5B237.8%2C%2039.8%5D%2C%20%5B230.6%2C%2082.6%5D%2C%20%5B254.1%2C%2073.8%5D%2C%20%5B239.3%2C%20106.0%5D%2C%20%5B214.6%2C%20101.9%5D%2C%20%5B210.5%2C%20126.6%5D%2C%20%5B189.9%2C%2097.7%5D%5D%2C%20%26quot%3Bscale%26quot%3B%3A%2020%7D%3C%2Fscript%3E%3C%2Fsvg%3E)