Phytochemical Database for Neurological Disease

Phytochemical Name : Przewalskin B

Pubchem CID : 16102114

Molecular formula: C20H26O4

Molecular weight : 330.400

Canonical SMILES : CC(C)C1=CC23CCC4C(=CCCC4(C)C)C2OC(=O)C3(C1=O)O

Synonymes : Przewalskin B|CHEBI:66785|Q27135416|(1R,10R,13R)-13-hydroxy-5,5-dimethyl-15-propan-2-yl-11-oxatetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H26O4

Molecular weight (g/mol) : 330.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.700

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 91.010

Plasma TPSA : 63.600

Lipophilicity

Log P_o/w (iLOGP) : 3.140

Log P_o/w (XLOGP3) : 3.340

Log P_o/w (WLOGP) : 2.950

Log P_o/w (MLOGP) : 2.720

Log P_o/w (SILICOS-IT) : 3.450

Consensus Log P_o/w : 3.120

Water Solubility

Log S (ESOL) : -3.930

Solubility : 3.91E-02 mg/ml; 1.18E-04 mol/l

Class : Soluble

Log S (Ali) : -4.350

Solubility : 1.47E-02 mg/ml; 4.44E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.560

Solubility : 9.14E-02 mg/ml; 2.77E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.673

BBB permeant : 0.669

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) : -3.766

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Naphthofurans

Parent Level 1 : Naphthofurans