Summary

IMPPAT Phytochemical identifier: IMPHY011560

Phytochemical name: (+)-2,3,9-Trimethoxypterocarpan

Synonymous chemical names:
2,3,9-trimethoxypterocarpan, 2-methoxyhomopterocarpin

External chemical identifiers:
CID:71182772, ZINC:ZINC000014820459, SureChEMBL:SCHEMBL14479683

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Chemical structure information

SMILES:
COc1ccc2c(c1)O[C@H]1[C@@H]2COc2c1cc(OC)c(c2)OC

InChI:
InChI=1S/C18H18O5/c1-19-10-4-5-11-13-9-22-14-8-17(21-3)16(20-2)7-12(14)18(13)23-15(11)6-10/h4-8,13,18H,9H2,1-3H3/t13-,18-/m1/s1

InChIKey:
XCRBPIBUMBLGCZ-FZKQIMNGSA-N

DeepSMILES:
COcccccc6)O[C@H][C@@H]5COcc6ccOC))cc6)OC

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: 1.466

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Chemical structure download