Summary

IMPPAT Phytochemical identifier: IMPHY015890

Phytochemical name: (S)-8-Prenylphaseollinisoflavan

Synonymous chemical names:
phaseollinisoflavan,8-prenyl

External chemical identifiers:
CID:15228660, ChEBI:175140

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc2c1OCC(C2)c1ccc2c(c1O)C=CC(O2)(C)C)C

InChI:
InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-6-16-13-17(14-28-24(16)19)18-8-10-22-20(23(18)27)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3

InChIKey:
PPYSNAHBRHGTLI-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6OCCC6)cccccc6O))C=CCO6)C)C))))))))))))))))))))C

Functional groups:
CC=C(C)C, 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: 2.692

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Chemical structure download