IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
7-Tridecanone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY015447
Phytochemical name:
7-Tridecanone
Synonymous chemical names:
7-tridecanone
External chemical identifiers:
CID:10015
,
ZINC:ZINC000001713852
,
FDASRS:L0RDD0T8DG
,
SureChEMBL:SCHEMBL36634
,
MolPort-003-940-941
Chemical structure information
SMILES:
CCCCCCC(=O)CCCCCC
InChI:
InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKey:
ULIAPOFMBCCSPE-UHFFFAOYSA-N
DeepSMILES:
CCCCCCC=O)CCCCCC
Functional groups:
CC(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:
0.584
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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