IMPPAT Phytochemical information: 
(E)-beta-ocimene
(E)-beta-ocimene
Summary

SMILES: C=C/C(=C/CC=C(C)C)/C
InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
InChIKey: IHPKGUQCSIINRJ-CSKARUKUSA-N
DeepSMILES: C=C/C=C/CC=CC)C)))))/C
Functional groups: C=C/C(C)=C/C; CC=C(C)C
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: Acyclic monoterpenoids
Synonymous chemical names:
ocimene trans-beta-, e-β-ocymene, ocimene, rruns-β-ocimene, (e)-beta-ocimene(trans-beta-ocimene), (e)- b ocimene, trans-β-pocimene, (e)-β--ocimene, trans-b-ocimene, ocimene-beta, (e)-β- ocirnene, (e)-pocimene, trans-ocimene, (e)-þ-ocimene, (e)-ß-ocimene, trans-beta-ocimene [(e)-beta-ocimene], ocimene, beta trans, (e)-β- ocmene, β-ocimene*, ocimene', trans-β-ocmene, (e)-β-ocimene, (e)-b-ocimene4, (e)-β-wimene, trans-β-ocimene, (e )-β-ocimene, (e)-β -ocimene, trans‐β‐ocimene, trans-β-ocimine, (e )-β -ocimene, (e)-β-ociβ-ene, transβ-ocimene, β-e-ocimene, trans-β-ocirnene, (e)-p-ocirnene, trans-β -ocimene, trans- β -ocimene, (e) β-ocimene, e)-β-ocimene, trans-(β)-ocimene, (e)β-ocimene, (e)-β- ocimene, ocimene, beta, trans, (e bocimene, β-ocimene (e), trans- β-ocimene, -eβ-ocimene, (e)-β-ocimene+, trans-- ocimene, (e) -β-ocimene, 41(e)-β-ocimene, beta-OCIMENE, (3E)-, (e)-β- -ocimene, β-ocimene, ocimene,(e)beta-, trans-beta-ocimene (e)-beta-ocimene), trans-β -ocinene, (e)- β -ocimene (trans-ocimene), e,β-ocimene, beta-ocimene, trans-β- ocimene, (e) -ocimene, trans-beta-ocimene, ocemene, (e)-beta-ocimene
External chemical identifiers:
CID:CID_5281553; ChEMBL:CHEMBL2228374; ChEBI:CHEBI:64280; ZINC:ZINC000001531618; FDASRS:38BQ4UYY06; SureChEMBL:SCHEMBL23589; MolPort-001-797-395
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(E)-beta-ocimene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 136.24
Log P RDKit 3.48
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
(E)-beta-ocimene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.411382
(E)-beta-ocimene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.11
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No