IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Copaene
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY014881
Phytochemical name:
Copaene
Synonymous chemical names:
copaene
External chemical identifiers:
CID:19725
,
SureChEMBL:SCHEMBL237098
Chemical structure information
SMILES:
CC(C1CCC2(C3C1C2C(=CC3)C)C)C
InChI:
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3
InChIKey:
VLXDPFLIRFYIME-UHFFFAOYSA-N
DeepSMILES:
CCCCCCCC6C4C=CC6))C)))))C)))))C
Functional groups:
CC=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC2C3CCCC2C3C1
Scaffold Graph/Node level:
C1CC2C3CCCC2C3C1
Scaffold Graph level:
C1CC2C3CCCC2C3C1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Lipids and lipid-like molecules
ClassyFire Class:
Prenol lipids
ClassyFire Subclass:
Sesquiterpenoids
NP Classifier Biosynthetic pathway:
Terpenoids
NP Classifier Superclass:
Sesquiterpenoids
NP Classifier Class:
Copaane sesquiterpenoids
NP-Likeness score:
3.167
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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