Summary
IMPPAT Phytochemical identifier: IMPHY004974
Phytochemical name: Glabrone
Synonymous chemical names:glabrone
External chemical identifiers:CID:5317652, ChEMBL:CHEMBL600457, ChEBI:175272, ZINC:ZINC000013130928, FDASRS:9U4M81SWUK, MolPort-046-156-413
Chemical structure information
SMILES:
Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1O)C=CC(O2)(C)CInChI:
InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3InChIKey:
COLMVFWKLOZOOP-UHFFFAOYSA-NDeepSMILES:
Occcccc6)occc6=O))cccccc6O))C=CCO6)C)CFunctional groups:
c=O, cC=CC, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: Pyranoisoflavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Isoflavones
NP-Likeness score: 2.089
Chemical structure download