Summary

IMPPAT Phytochemical identifier: IMPHY002193

Phytochemical name: Homopterocarpin

Synonymous chemical names:
homopterocarpin

External chemical identifiers:
CID:101795, ChEMBL:CHEMBL396671, ChEBI:114197, ZINC:ZINC000002145015, SureChEMBL:SCHEMBL12810803, MolPort-003-665-707

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Chemical structure information

SMILES:
COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)OC

InChI:
InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m0/s1

InChIKey:
VPGIGLKLCFOWDN-YOEHRIQHSA-N

DeepSMILES:
COcccccc6)OC[C@@H][C@H]6Occ5cccc6)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: 1.414

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Chemical structure download