Summary

IMPPAT Phytochemical identifier: IMPHY003170

Phytochemical name: (-)-Medicocarpin

Synonymous chemical names:
medicarpin 3-o-(6-malonylglucoside)-3-hydroxy-9-methoxypterocarpan, medicocarpin

External chemical identifiers:
CID:23724664, ChEMBL:CHEMBL517330, ChEBI:80390, ZINC:ZINC000015657754

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2ccc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1

InChIKey:
PVEMGMOWXQUWRD-NJAOXFEXSA-N

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

Functional groups:
CO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1c3ccc(OC4CCCCO4)cc3OCC21

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(C2)OCC2C4CCCCC4OC32)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C5CCCCC5CC34)C2)CC1

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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: 2.064

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Chemical structure download