Summary

IMPPAT Phytochemical identifier: IMPHY005406

Phytochemical name: 3,9-Dihydroxypterocarpan

Synonymous chemical names:
demethylmedicarpin

External chemical identifiers:
CID:162933, ChEMBL:CHEMBL1098413, ChEBI:15648, ZINC:ZINC000000902004, MolPort-023-298-970

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O

InChI:
InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1

InChIKey:
ODMIEGVTNZNSLD-WFASDCNBSA-N

DeepSMILES:
Occcccc6)OC[C@@H][C@H]6Occ5cccc6)O

Functional groups:
cO, 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: 2.007

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Chemical structure download