Summary

IMPPAT Phytochemical identifier: IMPHY006107

Phytochemical name: Apigenin 4'-glucoside

Synonymous chemical names:
4'-glucoside of apigenin, apigenin-4'-glucoside, apigenin-4'-o-beta-d-glucoside, apigenin-4'-o-β-d-glucoside

External chemical identifiers:
CID:5491384, ChEMBL:CHEMBL563492, ChEBI:176093, SureChEMBL:SCHEMBL3674415, MolPort-001-741-782

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1

InChIKey:
ICLVCWSZHUZEFT-QNDFHXLGSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))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=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12

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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: 1.867

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Chemical structure download