IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
2-Butenoic acid
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Predicted human target proteins
Summary
IMPPAT Phytochemical identifier:
IMPHY012166
Phytochemical name:
2-Butenoic acid
Synonymous chemical names:
2-butenoic acid
External chemical identifiers:
CID:19499
,
ChEMBL:CHEMBL3185203
,
ChEBI:17217
,
SureChEMBL:SCHEMBL22034
,
MolPort-004-288-308
Chemical structure information
SMILES:
CC=CC(=O)O
InChI:
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)
InChIKey:
LDHQCZJRKDOVOX-UHFFFAOYSA-N
DeepSMILES:
CC=CC=O)O
Functional groups:
CC=CC(=O)O
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Lipids and lipid-like molecules
ClassyFire Class:
Fatty acyls
ClassyFire Subclass:
Fatty acids and conjugates
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty Acids and Conjugates
NP Classifier Class:
Unsaturated fatty acids
NP-Likeness score:
1.231
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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