IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Cyclohexane, 1-methyl-3-(1-methylethyl)-
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY015587
Phytochemical name:
Cyclohexane, 1-methyl-3-(1-methylethyl)-
Synonymous chemical names:
cyclohexane,1-methyl-3-(1-methylet)
External chemical identifiers:
CID:27938
,
SureChEMBL:SCHEMBL598214
Chemical structure information
SMILES:
CC1CCCC(C1)C(C)C
InChI:
InChI=1S/C10H20/c1-8(2)10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3
InChIKey:
QRDCBPPMQOPHOU-UHFFFAOYSA-N
DeepSMILES:
CCCCCCC6)CC)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCCCC1
Scaffold Graph/Node level:
C1CCCCC1
Scaffold Graph level:
C1CCCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Lipids and lipid-like molecules
ClassyFire Class:
Prenol lipids
ClassyFire Subclass:
Monoterpenoids
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty acyls
NP Classifier Class:
Hydrocarbons
NP-Likeness score:
1.041
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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