IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Cerberic acid
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY013518
Phytochemical name:
Cerberic acid
Synonymous chemical names:
cerberic acid
External chemical identifiers:
CID:71439415
,
ZINC:ZINC000013385049
,
MolPort-035-706-543
Chemical structure information
SMILES:
COC(=O)c1cocc2-c1ccc2C(=O)O
InChI:
InChI=1S/C11H8O5/c1-15-11(14)9-5-16-4-8-6(9)2-3-7(8)10(12)13/h2-5H,1H3,(H,12,13)
InChIKey:
KDGWNSIWYWYPGB-UHFFFAOYSA-N
DeepSMILES:
COC=O)ccocc-c6ccc5C=O)O
Functional groups:
cC(=O)O, cC(=O)OC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1cc2ccocc-2c1
Scaffold Graph/Node level:
C1CC2CCOCC2C1
Scaffold Graph level:
C1CCC2CCCC2C1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organoheterocyclic compounds
ClassyFire Class:
Heteroaromatic compounds
NP Classifier Biosynthetic pathway:
Terpenoids
NP Classifier Superclass:
Monoterpenoids
NP Classifier Class:
Iridoids monoterpenoids
NP-Likeness score:
0.318
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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