Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014655

Phytochemical name: Isomedicarpin

Synonymous chemical names:
9-hydroxy-3-methoxypterocarpan

External chemical identifiers:
CID:CID_13803637, SureChEMBL:SCHEMBL12912390

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Chemical structure information

SMILES:
COc1ccc2c(c1)OCC1C2Oc2c1ccc(c2)O

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

InChIKey:
YHZDBBUEVZEOIY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)OCCC6Occ5cccc6)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