IMPPAT Phytochemical information: 
(Z)-beta-Ocimene
(Z)-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-NTMALXAHSA-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:
beta-cis-ocimene, (z )- β -ocimene, cis-ocimenea, β-z-ocimene, (z)-beta-ocimene/cis-beta-ocimene, cis-p-ocimene, beta-Ocimene, (3Z)-, (cis-ocimene), ocimene (z-β), cis-beta-ocimene [(z)-beta-ocimene], cis-ocirnene, (z)-ß-ocimene, (z )-β-ocimene, (z)-β-ocimenone, (z)- b ocimene, cis-ocimene, (z)-beta-ocimene(cis-beta-ocimene), (z)-β-ocimen, (z)-β-ocimenol, z)-β-ocimene, cis-β–ocimine, ocimene, beta, cis, (z)-β-ocimsne, (z)β-ocimene, (z bocimene, (z)−β−ocimene, β-ocimene (z), (z)- β -ocimene, (z)-β- ocimene, ocimene, beta cis, (z)- β -ocimene (cis-ocimene), (z)-þ-ocimene, (z)-β-acimene, (z)-p-ocirnene, β-(z)ocimene, cis- β -ocimene, (z)-fbocimene, (z)-β- oclmene, (2)-β- ocimene, (z )-β -ocimene, z-β-ocymene, ocimene,cis-, cis-beta-ocimene, (z)-beta-ocimene, (z)-β-ocimene+, (z)-pocimene, (z)-β-ocimene, cis-β-ocimene, cis‐β‐ocimene, (z)-β -ocimene, z,β-ocimene, (z)-$-ocimene, (z) β-ocimene
External chemical identifiers:
CID:CID_5320250; ChEBI:CHEBI:87574; ZINC:ZINC000001531619; FDASRS:472UVP4R7T; SureChEMBL:SCHEMBL83330
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(Z)-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
(Z)-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
(Z)-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