Phytochemical Database for Neurological Disease

Phytochemical Name : CID 101357919

Pubchem CID : 101357919

Molecular formula: C22H34O5

Molecular weight : 378.500

Canonical SMILES : CC1CC(C2C(CCCC2(C13CCC4(O3)CC(=O)OC4)C)(C)C)OC(=O)C

Synonymes : PREVITEXILACTONE

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H34O5

Molecular weight (g/mol) : 378.500

Num. heavy atoms : 27

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.910

Num. rotatable bonds : 2

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 102.620

Plasma TPSA : 61.830

Lipophilicity

Log P_o/w (iLOGP) : 3.020

Log P_o/w (XLOGP3) : 4.130

Log P_o/w (WLOGP) : 4.030

Log P_o/w (MLOGP) : 3.330

Log P_o/w (SILICOS-IT) : 4.000

Consensus Log P_o/w : 3.700

Water Solubility

Log S (ESOL) : -4.660

Solubility : 8.35E-03 mg/ml; 2.20E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.140

Solubility : 2.77E-03 mg/ml; 7.32E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.510

Solubility : 1.16E-02 mg/ml; 3.06E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.199

BBB permeant : 0.094

P-gp substrate : No

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) : -3.428

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene lactones

Parent Level 1 : Diterpene lactones