Summary

IMPPAT Phytochemical identifier: IMPHY004754

Phytochemical name: 2'-O-Methylphaseollinisoflavan

Synonymous chemical names:
2'-o-methylphaseolinisoflavan, 2'-o-methylphaseollidinisoflavan, 2-o-methylphaseollinisoflavan

External chemical identifiers:
CID:44257509

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Chemical structure information

SMILES:
COc1c(ccc2c1C=CC(O2)(C)C)C1COc2c(C1)ccc(c2)O

InChI:
InChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-6-16(20(17)23-3)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3

InChIKey:
CSEWDTXNCZLZIW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6C=CCO6)C)C))))))))CCOccC6)cccc6)O

Functional groups:
cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2cc(C3COc4ccccc4C3)ccc2OC1

Scaffold Graph/Node level:
C1COC2CCC(C3COC4CCCCC4C3)CC2C1

Scaffold Graph level:
C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.144

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Chemical structure download