IMPPAT Phytochemical information: 
Trianthenol

Trianthenol
Summary

SMILES: OCC(C(=C)CCCC(CCCC(CCCC(C)C)C)C)C/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C
InChI: InChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-26-38(9)29-30-40(31-41)39(10)28-16-27-37(8)24-14-22-35(6)20-12-18-33(3)4/h29,32-37,40-41H,10-28,30-31H2,1-9H3/b38-29+
InChIKey: GAIFBEYPAFEXOA-DMFHDPHMSA-N
DeepSMILES: OCCC=C)CCCCCCCCCCCCC)C)))))C)))))C))))))C/C=C/CCCCCCCCCCCCC)C)))))C)))))C)))))\C
Functional groups: CO; 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: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Phytane diterpenoids
Synonymous chemical names:
trianthenol
External chemical identifiers:
CID:CID_10008310
Chemical structure download


Trianthenol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 575.06
Log P RDKit 13.37
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 41
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.12
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 36
Shape complexity RDKit 0.9
Number of rotatable bonds RDKit 28
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


Trianthenol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.09


Trianthenol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME 2.49
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes