Summary

IMPPAT Phytochemical identifier: IMPHY007169

Phytochemical name: Pterocarpan

Synonymous chemical names:
pterocarpan, pterocarpans

External chemical identifiers:
CID:6451349, ChEBI:73033, SureChEMBL:SCHEMBL1411892

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Chemical structure information

SMILES:
c1ccc2c(c1)C1Oc3c(C1CO2)cccc3

InChI:
InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2

InChIKey:
LZEPVVDVBJUKSG-UHFFFAOYSA-N

DeepSMILES:
cccccc6)COccC5CO9)))cccc6

Functional groups:
cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1c3ccccc3OCC21

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C3CCCCC3OCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 1.377

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Chemical structure download