Summary

IMPPAT Phytochemical identifier: IMPHY011711

Phytochemical name: Apigenin 7-glucuronide

Synonymous chemical names:
7-o-glucuronides of apigenin, 7-o-glucuronides ofapigenin, apigenin 7-glucuronide, apigenin-7-glucuronide, apigenin-7-o-beta-d-glucuronopyranoside

External chemical identifiers:
CID:5319484, ChEMBL:CHEMBL254213, ZINC:ZINC000013543704, FDASRS:2CQ5KB3CH0, SureChEMBL:SCHEMBL2400851, MolPort-001-740-947

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Chemical structure information

SMILES:
OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

InChIKey:
JBFOLLJCGUCDQP-ZFORQUDYSA-N

DeepSMILES:
OC=O)[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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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: Flavones

NP-Likeness score: 1.728

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Chemical structure download