Phytochemical Database for Neurological Disease

Phytochemical Name : Poncimarin

Pubchem CID : 53909371

Molecular formula: C19H22O5

Molecular weight : 330.400

Canonical SMILES : CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C

Synonymes : Poncimarin|55916-48-8|XP163688

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H22O5

Molecular weight (g/mol) : 330.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.530

Num. rotatable bonds : 5

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 90.420

Plasma TPSA : 64.500

Lipophilicity

Log P_o/w (iLOGP) : 3.600

Log P_o/w (XLOGP3) : 2.760

Log P_o/w (WLOGP) : 3.070

Log P_o/w (MLOGP) : 1.990

Log P_o/w (SILICOS-IT) : 5.010

Consensus Log P_o/w : 3.290

Water Solubility

Log S (ESOL) : -3.610

Solubility : 8.19E-02 mg/ml; 2.48E-04 mol/l

Class : Soluble

Log S (Ali) : -3.770

Solubility : 5.61E-02 mg/ml; 1.70E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.780

Solubility : 5.46E-04 mg/ml; 1.65E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.804

BBB permeant : -0.203

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.019

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Parent Level 1 : Coumarins and derivatives