IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
a curated database
HOME
BROWSE
BASIC SEARCH
ADVANCED SEARCH
STATISTICS
ACKNOWLEDGEMENT
HELP
IMPPAT Phytochemical information:
Robustic acid
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY006366
Phytochemical name:
Robustic acid
Synonymous chemical names:
robustic acid
External chemical identifiers:
CID:54677407
,
ChEMBL:CHEMBL400777
,
ChEBI:92953
,
SureChEMBL:SCHEMBL572212
Chemical structure information
SMILES:
COc1c2C=CC(Oc2cc2c1c(O)c(c(=O)o2)c1ccc(cc1)OC)(C)C
InChI:
InChI=1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16-18(20(14)26-4)19(23)17(21(24)27-16)12-5-7-13(25-3)8-6-12/h5-11,23H,1-4H3
InChIKey:
MBZKDBQDALOSRP-UHFFFAOYSA-N
DeepSMILES:
COccC=CCOc6ccc%10cO)cc=O)o6))cccccc6))OC)))))))))))))C)C
Functional groups:
c=O, cC=CC, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3
Scaffold Graph/Node level:
OC1OC2CC3OCCCC3CC2CC1C1CCCCC1
Scaffold Graph level:
CC1CC2CC3CCCCC3CC2CC1C1CCCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Phenylpropanoids and polyketides
ClassyFire Class:
Isoflavonoids
ClassyFire Subclass:
Hydroxyisoflavonoids
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Coumarins
NP Classifier Class:
Pyranocoumarins
NP-Likeness score:
1.755
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
Top