Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005077

Phytochemical name: Medicarpin

Synonymous chemical names:
(-)medicarpin, ac-3-hydroxy-9-methoxypterocarpan, Medicarpin, medicarpin, Demethylhomopterocarpin, demethylhomopterocarpin, --medicarpin

External chemical identifiers:
CID:CID_336327, ChEMBL:CHEMBL238845, ChEBI:CHEBI:100, ZINC:ZINC000000011544, FDASRS:6TX086I6IG, SureChEMBL:SCHEMBL72476, MolPort-001-741-647

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Chemical structure information

SMILES:
COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O

InChI:
InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1

InChIKey:
NSRJSISNDPOJOP-BBRMVZONSA-N

DeepSMILES:
COcccccc6)O[C@@H][C@H]5COcc6cccc6)O

Functional groups:
cOC, cO

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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: 1.859

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Chemical structure download