Summary

IMPPAT Phytochemical identifier: IMPHY009723

Phytochemical name: Puerarin apioside

Synonymous chemical names:
puerarin apioside

External chemical identifiers:
CID:14504258

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Chemical structure information

SMILES:
OCC1(O)COC(C1O)OCC1OC(C(C(C1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O

InChI:
InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2

InChIKey:
ZBXWGKPUSLRPHX-UHFFFAOYSA-N

DeepSMILES:
OCCO)COCC5O))OCCOCCCC6O))O))O))ccO)cccc6occc6=O))cccccc6))O

Functional groups:
CO, COC, COC(C)OC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c(C3CCCC(COC4CCCO4)O3)cccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C(C3CCCC(COC4CCCO4)O3)CCCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C(C3CCCC(CCC4CCCC4)C3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid c-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.119

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Chemical structure download