IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
a curated database
HOME
BROWSE
BASIC SEARCH
ADVANCED SEARCH
STATISTICS
ACKNOWLEDGEMENT
HELP
IMPPAT Phytochemical information:
Sabinene hydrate acetate
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY016029
Phytochemical name:
Sabinene hydrate acetate
Synonymous chemical names:
sabinene hydrate acetate
External chemical identifiers:
CID:524255
,
SureChEMBL:SCHEMBL4915973
Chemical structure information
SMILES:
CC(=O)OC1(C)CCC2(C1C2)C(C)C
InChI:
InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3
InChIKey:
MYCFGFMJUUNKBN-UHFFFAOYSA-N
DeepSMILES:
CC=O)OCC)CCCC5C3))CC)C
Functional groups:
COC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CC2CC2C1
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:
3.009
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
Top