Summary

IMPPAT Phytochemical identifier: IMPHY006745

Phytochemical name: Phaseollinisoflavan

Synonymous chemical names:
phaseollinisoflavan

External chemical identifiers:
CID:162412, ChEMBL:CHEMBL465812, ChEBI:109, FDASRS:3A9F71823M

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OC[C@H](C2)c1ccc2c(c1O)C=CC(O2)(C)C

InChI:
InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1

InChIKey:
UUJBHSNXZMGYBT-ZDUSSCGKSA-N

DeepSMILES:
Occcccc6)OC[C@H]C6)cccccc6O))C=CCO6)C)C

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: 2.387

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Chemical structure download