Summary
IMPPAT Phytochemical identifier: IMPHY004397
Phytochemical name: Medicagol
Synonymous chemical names:medicagol
External chemical identifiers:CID:5319322, ChEMBL:CHEMBL99941, ChEBI:166608, ZINC:ZINC000002561256, FDASRS:5OBT39CCC9, SureChEMBL:SCHEMBL74591
Chemical structure information
SMILES:
Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OCO1InChI:
InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2InChIKey:
URMVEUAWRUQHON-UHFFFAOYSA-NDeepSMILES:
Occcccc6)oc=O)cc6occ5cccc6)OCO5Functional groups:
c1cOCO1, c=O, cO, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3cc4c(cc3c12)OCO4Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CC4OCOC4CC3C12Scaffold Graph level:
CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: Coumestans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Coumestan
NP-Likeness score: 1.203
Chemical structure download
