IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
a curated database
HOME
BROWSE
BASIC SEARCH
ADVANCED SEARCH
STATISTICS
ACKNOWLEDGEMENT
HELP
IMPPAT Phytochemical information:
Glycyrrhisoflavanone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY008234
Phytochemical name:
Glycyrrhisoflavanone
Synonymous chemical names:
glycyrrhisoflavanone
External chemical identifiers:
CID:5317762
,
SureChEMBL:SCHEMBL756083
Chemical structure information
SMILES:
COc1cc(O)cc2c1C(=O)C(CO2)c1cc(O)c2c(c1)C=CC(O2)(C)C
InChI:
InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3
InChIKey:
OTJMSWBNEUNNEW-UHFFFAOYSA-N
DeepSMILES:
COcccO)ccc6C=O)CCO6))cccO)ccc6)C=CCO6)C)C
Functional groups:
cC(C)=O, cC=CC, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2
Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21
Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Phenylpropanoids and polyketides
ClassyFire Class:
Isoflavonoids
ClassyFire Subclass:
Isoflavans
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Isoflavonoids
NP Classifier Class:
Isoflavanones
NP-Likeness score:
2.513
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
Top