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IMPPAT Phytochemical information:
4,7(11)-Selinadiene
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
View 3D structure using JSmol
Summary
IMPPAT Phytochemical identifier:
IMPHY015931
Phytochemical name:
4,7(11)-Selinadiene
Synonymous chemical names:
selin-4,7(11)-diene
External chemical identifiers:
CID:23425324
,
ZINC:ZINC000085756788
,
SureChEMBL:SCHEMBL20838506
Chemical structure information
SMILES:
CC1=C2CC(=C(C)C)CC[C@]2(CCC1)C
InChI:
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-10H2,1-4H3/t15-/m1/s1
InChIKey:
CRIKCAXISSWYRQ-OAHLLOKOSA-N
DeepSMILES:
CC=CCC=CC)C))CC[C@]6CCC%10)))C
Functional groups:
CC(C)=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CCC2CCCC=C2C1
Scaffold Graph/Node level:
CC1CCC2CCCCC2C1
Scaffold Graph level:
CC1CCC2CCCCC2C1
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:
Eudesmane sesquiterpenoids
NP-Likeness score:
2.283
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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