Phytochemical Database for Neurological Disease

Phytochemical Name : Przewalskin C

Pubchem CID : 11566132

Molecular formula: C21H30O3

Molecular weight : 330.500

Canonical SMILES : CC(C)C1=C(C(=C2CC3=CCCC(C3CC(C2=C1)OC)(C)C)O)O

Synonymes : Przewalskin C|(9S,11S)-9-Methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraene-4,5-diol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H30O3

Molecular weight (g/mol) : 330.500

Num. heavy atoms : 24

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.620

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 99.190

Plasma TPSA : 49.690

Lipophilicity

Log P_o/w (iLOGP) : 3.530

Log P_o/w (XLOGP3) : 4.610

Log P_o/w (WLOGP) : 4.890

Log P_o/w (MLOGP) : 3.510

Log P_o/w (SILICOS-IT) : 4.400

Consensus Log P_o/w : 4.190

Water Solubility

Log S (ESOL) : -4.850

Solubility : 4.71E-03 mg/ml; 1.43E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.380

Solubility : 1.38E-03 mg/ml; 4.18E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.720

Solubility : 6.28E-03 mg/ml; 1.90E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 90.695

BBB permeant : -0.276

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.740

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Diterpenoids