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IMPPAT Phytochemical information:
1,1,2-Trimethyl-1,2-dihydronaphthalene
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY015976
Phytochemical name:
1,1,2-Trimethyl-1,2-dihydronaphthalene
Synonymous chemical names:
trimehyldihydronaphthalene, trimethyl dihydronaphthalene, trimethyldihydronaphthalene *
External chemical identifiers:
CID:71407484
,
SureChEMBL:SCHEMBL18394586
Chemical structure information
SMILES:
CC1C=Cc2c(C1(C)C)cccc2
InChI:
InChI=1S/C13H16/c1-10-8-9-11-6-4-5-7-12(11)13(10,2)3/h4-10H,1-3H3
InChIKey:
LNTKBBRCAIFQLG-UHFFFAOYSA-N
DeepSMILES:
CCC=CccC6C)C))cccc6
Functional groups:
cC=CC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2CC1
Scaffold Graph/Node level:
C1CCC2CCCCC2C1
Scaffold Graph level:
C1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Benzenoids
ClassyFire Class:
Naphthalenes
NP Classifier Biosynthetic pathway:
Terpenoids
NP-Likeness score:
1.15
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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