IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Cadin-4-en-10-ol
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY014850
Phytochemical name:
Cadin-4-en-10-ol
Synonymous chemical names:
cadin-4-en-10-ol
External chemical identifiers:
CID:519662
,
SureChEMBL:SCHEMBL14350495
Chemical structure information
SMILES:
CC1=CC2C(CC1)C(C)(O)CCC2C(C)C
InChI:
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3
InChIKey:
LHYHMMRYTDARSZ-UHFFFAOYSA-N
DeepSMILES:
CC=CCCCC6))CC)O)CCC6CC)C
Functional groups:
CC=C(C)C, CO
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:
Lipids and lipid-like molecules
ClassyFire Class:
Prenol lipids
ClassyFire Subclass:
Sesquiterpenoids
NP Classifier Biosynthetic pathway:
Terpenoids
NP Classifier Superclass:
Sesquiterpenoids
NP Classifier Class:
Cadinane sesquiterpenoids
NP-Likeness score:
3.136
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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