Summary

IMPPAT Phytochemical identifier: IMPHY005644

Phytochemical name: Pterocarpin

Synonymous chemical names:
pterocarpin, pterocarpine

External chemical identifiers:
CID:1715306, ChEMBL:CHEMBL242128, ZINC:ZINC000002048856, FDASRS:NZ7T2XO0S1, SureChEMBL:SCHEMBL1248055

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Chemical structure information

SMILES:
COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1

InChI:
InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1

InChIKey:
YLZYAUCOYZKLMA-SJCJKPOMSA-N

DeepSMILES:
COcccccc6)OC[C@@H][C@H]6Occ5cccc6)OCO5

Functional groups:
c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21

Scaffold Graph level:
C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1

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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: 1.584

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Chemical structure download