Summary

IMPPAT Phytochemical identifier: IMPHY004446

Phytochemical name: 3'-Methoxypuerarin

Synonymous chemical names:
3-methoxypuerarin

External chemical identifiers:
CID:5319485, ChEMBL:CHEMBL3902210, ZINC:ZINC000033832534, SureChEMBL:SCHEMBL8582185, MolPort-039-337-151

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1

InChIKey:
HQQUZVFMUSCUJS-PGPONNFDSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6)OC)))O

Functional groups:
CO, COC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C(C3CCCCC3)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: 1.672

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Chemical structure download