Phytochemical Database for Neurological Disease

Phytochemical Name : Pontevedrine

Pubchem CID : 11047165

Molecular formula: C21H19NO6

Molecular weight : 381.400

Canonical SMILES : CN1C2=C3C(=CC(=C(C3=C4C=C(C(=CC4=C2)OC)OC)OC)OC)C(=O)C1=O

Synonymes : 34647-65-9|Pontevedrine|6-Methyl-1,2,9,10-tetramethoxy-4H-dibenzo[de,g]quinoline-4,5(6H)-dione

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H19NO6

Molecular weight (g/mol) : 381.400

Num. heavy atoms : 28

Num. arom. heavy atoms : 17

Fraction Csp3 : 0.240

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 0

Molar Refractivity : 107.910

Plasma TPSA : 75.990

Lipophilicity

Log P_o/w (iLOGP) : 3.050

Log P_o/w (XLOGP3) : 3.280

Log P_o/w (WLOGP) : 2.680

Log P_o/w (MLOGP) : 1.220

Log P_o/w (SILICOS-IT) : 4.010

Consensus Log P_o/w : 2.850

Water Solubility

Log S (ESOL) : -4.460

Solubility : 1.33E-02 mg/ml; 3.50E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.550

Solubility : 1.07E-02 mg/ml; 2.81E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.450

Solubility : 1.34E-04 mg/ml; 3.52E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.110

BBB permeant : -0.905

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.698

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Aporphines

Subclass : 4,5-dioxoaporphines

Parent Level 1 : 4,5-dioxoaporphines