Summary

IMPPAT Phytochemical identifier: IMPHY009800

Phytochemical name: 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-

Synonymous chemical names:
rhamnetin-3-o-beta-d-glucoside, rhamnetin-3-o-glucoside, rhamnetin-3-o-β-d-glucoside

External chemical identifiers:
CID:122361335

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Chemical structure information

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

InChI:
InChI=1S/C22H22O11/c1-30-10-3-4-11-14(7-10)31-20(9-2-5-12(24)13(25)6-9)21(16(11)26)33-22-19(29)18(28)17(27)15(8-23)32-22/h2-7,15,17-19,22-25,27-29H,8H2,1H3/t15-,17-,18+,19-,22+/m1/s1

InChIKey:
ZYBCUEHWXIHKHJ-LNBCOLIQSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cccc6)OC))))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC, 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: 1.666

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Chemical structure download