Summary

IMPPAT Phytochemical identifier: IMPHY013303

Phytochemical name: Puerarin xyloside

Synonymous chemical names:
puerarin xyloside

External chemical identifiers:
CID:21550576, ChEBI:80896, ZINC:ZINC000056874342

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(ccc2c1occ(c2=O)c1ccc(cc1)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1

InChIKey:
NAAXIGQVODQJOV-PXYOAQHISA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))cccccc6occc6=O))cccccc6))O))))))))))))O[C@H]OC[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c(C3CCCCO3)c(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C1CCC(OC1CCCCO1)C2C1CCCCO1

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C1CCC(CC1CCCCC1)C2C1CCCCC1

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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: 1.805

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Chemical structure download