IMPPAT Phytochemical information: 
(3E,5e,8e)-3,7,11-trimethyl-1,3,5,8,10-dodecapentaene
(3E,5e,8e)-3,7,11-trimethyl-1,3,5,8,10-dodecapentaene
Summary

SMILES: C=C/C(=C/C=C/C(/C=C/C=C(C)C)C)/C
InChI: InChI=1S/C15H22/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6-12,15H,1H2,2-5H3/b11-7+,12-8+,14-10+
InChIKey: DSZALOUXXLZEOV-RTUJYPGXSA-N
DeepSMILES: C=C/C=C/C=C/C/C=C/C=CC)C)))))C)))))/C
Functional groups: C=C/C(C)=C/C=C/C; C/C=C/C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
(3e,5e,8e)-3,7,11-trimethyl-1,3,5,8,10-dodecapentaene
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(3E,5e,8e)-3,7,11-trimethyl-1,3,5,8,10-dodecapentaene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 202.34
Log P RDKit 4.83
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 15
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 5
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
(3E,5e,8e)-3,7,11-trimethyl-1,3,5,8,10-dodecapentaene
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 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.559877
(3E,5e,8e)-3,7,11-trimethyl-1,3,5,8,10-dodecapentaene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.36
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No