IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
2,3-Heptanedione
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY013803
Phytochemical name:
2,3-Heptanedione
Synonymous chemical names:
acetyl valeryl
External chemical identifiers:
CID:60983
,
ChEMBL:CHEMBL364588
,
ChEBI:88623
,
ZINC:ZINC000001663926
,
FDASRS:DK55DDE86P
,
SureChEMBL:SCHEMBL109416
,
MolPort-002-501-994
Chemical structure information
SMILES:
CCCCC(=O)C(=O)C
InChI:
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
InChIKey:
FJPGAMCQJNLTJC-UHFFFAOYSA-N
DeepSMILES:
CCCCC=O)C=O)C
Functional groups:
CC(=O)C(C)=O
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organic oxygen compounds
ClassyFire Class:
Organooxygen compounds
ClassyFire Subclass:
Carbonyl compounds
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty acyls
NP Classifier Class:
Oxygenated hydrocarbons
NP-Likeness score:
0.634
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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