Summary

IMPPAT Phytochemical identifier: IMPHY010412

Phytochemical name: 5,7,8-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Synonymous chemical names:
hibiscitrin

External chemical identifiers:
CID:101939794

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14-,16+,17-,21+/m1/s1

InChIKey:
FYQLKIUMCHVQQI-MJWKVELYSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6O))O)))))))cccO)ccc6)O))O))))))))[C@@H][C@H][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: 2.151

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Chemical structure download