Summary

IMPPAT Phytochemical identifier: IMPHY010352

Phytochemical name: 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Synonymous chemical names:
tagetiin

External chemical identifiers:
CID:44259780

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14-,17?,18?,21+/m1/s1

InChIKey:
YUANNBKEZDNSIV-XYSHXQIRSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O))O))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 2.157

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Chemical structure download