IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Isobornyl acetate
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY016014
Phytochemical name:
Isobornyl acetate
Synonymous chemical names:
iso-bornyl acetate, isobornyl acetate
External chemical identifiers:
CID:247573
,
ZINC:ZINC000100028042
,
SureChEMBL:SCHEMBL1133020
Chemical structure information
SMILES:
CC(=O)O[C@H]1C[C@@H]2C([C@]1(C)CC2)(C)C
InChI:
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1
InChIKey:
KGEKLUUHTZCSIP-JFGNBEQYSA-N
DeepSMILES:
CC=O)O[C@H]C[C@@H]C[C@]5C)CC5)))C)C
Functional groups:
CC(=O)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CC2CCC1C2
Scaffold Graph/Node level:
C1CC2CCC1C2
Scaffold Graph level:
C1CC2CCC1C2
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:
Camphane monoterpenoids
NP-Likeness score:
2.33
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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