Phytochemical Database for Neurological Disease

Phytochemical Name : Triacontyl hexacosanoate

Pubchem CID : 84258

Molecular formula: C56H112O2

Molecular weight : 817.500

Canonical SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC

Synonymes : Triacontyl hexacosanoate|Marsilin|Marsiline|14206-01-0|1-Triacontanol cerotate|Hexacosanoic acid, triacontyl ester|EINECS 238-061-2|2CN8UU4ZYY|BRN 1898368|Triacontylhexacosanoate|Cerotinsauremelissylester|UNII-2CN8UU4ZYY|TRIACONTYL-HEXACOSANOATE|SCHEMBL10881043|DTXSID10161934|Hexacosanoic acid triacontyl ester|C56H112O2|C56-H112-O2|LS-74809

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C56H112O2

Molecular weight (g/mol) : 817.500

Num. heavy atoms : 58

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.980

Num. rotatable bonds : 54

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 272.590

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 13.850

Log P_o/w (XLOGP3) : 28.170

Log P_o/w (WLOGP) : 20.850

Log P_o/w (MLOGP) : 11.550

Log P_o/w (SILICOS-IT) : 23.070

Consensus Log P_o/w : 19.500

Water Solubility

Log S (ESOL) : -19.090

Solubility : 6.62E-17 mg/ml; 8.10E-20 mol/l

Class : Insoluble

Log S (Ali) : -29.340

Solubility : 3.78E-27 mg/ml; 4.62E-30 mol/l

Class : Insoluble

Log S (SILICOS-IT) : -21.170

Solubility : 5.55E-19 mg/ml; 6.79E-22 mol/l

Class : Insoluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 78.286

BBB permeant : 1.478

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty acid esters

Parent Level 1 : Wax esters