IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
cis-Thujenol
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY015571
Phytochemical name:
cis-Thujenol
Synonymous chemical names:
cis-thujenol
External chemical identifiers:
CID:91746682
Chemical structure information
SMILES:
CC1=C[C@@H]([C@@]2([C@H]1C2)C(C)C)O
InChI:
InChI=1S/C10H16O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8-9,11H,5H2,1-3H3/t8-,9-,10+/m0/s1
InChIKey:
OJTQGSSVGDYALN-LPEHRKFASA-N
DeepSMILES:
CC=C[C@@H][C@@][C@H]5C3))CC)C)))O
Functional groups:
CC(C)=CC, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC2CC2C1
Scaffold Graph/Node level:
C1CC2CC2C1
Scaffold Graph level:
C1CC2CC2C1
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:
Monoterpenoids
NP Classifier Class:
Thujane monoterpenoids
NP-Likeness score:
2.38
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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