IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Sesquifenchene
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY002264
Phytochemical name:
Sesquifenchene
Synonymous chemical names:
sesquifenchene
External chemical identifiers:
CID:101413013
Chemical structure information
SMILES:
CC(=CCC1(C)C2CCC1C(=C)C2)C
InChI:
InChI=1S/C14H22/c1-10(2)7-8-14(4)12-5-6-13(14)11(3)9-12/h7,12-13H,3,5-6,8-9H2,1-2,4H3
InChIKey:
YTIBUTPIHQZZMW-UHFFFAOYSA-N
DeepSMILES:
CC=CCCC)CCCC5C=C)C6)))))))))C
Functional groups:
C=C(C)C, CC=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CC2CCC1C2
Scaffold Graph/Node level:
CC1CC2CCC1C2
Scaffold Graph level:
CC1CC2CCC1C2
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Lipids and lipid-like molecules
ClassyFire Class:
Prenol lipids
ClassyFire Subclass:
Monoterpenoids
NP Classifier Biosynthetic pathway:
Terpenoids
NP Classifier Superclass:
Sesquiterpenoids
NP Classifier Class:
Bergamotane sesquiterpenoids
NP-Likeness score:
3.108
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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