Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID002485
Phytochemical name: Afrormosin
Synonymous chemical names:afrormosin, afromosin
External chemical identifiers:CID:CID_5281704, ChEMBL:CHEMBL464404, ChEBI:CHEBI:2506, ZINC:ZINC000006018480, FDASRS:89P1SB9FYW, SureChEMBL:SCHEMBL572274, MolPort-009-755-018
Chemical structure information
SMILES:
COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)OCInChI:
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3InChIKey:
KJGPBYUQZLUKLL-UHFFFAOYSA-NDeepSMILES:
COcccccc6))ccoccc6=O))cccc6)O))OCFunctional groups:
cOC, coc, c=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: O-methylated isoflavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Isoflavones
NP-Likeness score: 0.692
Chemical structure download
