Phytochemical Database for Neurological Disease

Phytochemical Name : Isoponcimarin

Pubchem CID : 49767686

Molecular formula: C19H22O5

Molecular weight : 330.400

Canonical SMILES : CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C

Synonymes : Isoponcimarin|59176-65-7|2H-1-Benzopyran-2-one, 7-[(3,3-dimethyloxiranyl)methoxy]-8-(3-methyl-2-oxobutyl)-|7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxo-butyl)chromen-2-one

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 : 0.470

Num. rotatable bonds : 6

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 91.610

Plasma TPSA : 69.040

Lipophilicity

Log P_o/w (iLOGP) : 3.080

Log P_o/w (XLOGP3) : 2.850

Log P_o/w (WLOGP) : 3.120

Log P_o/w (MLOGP) : 1.910

Log P_o/w (SILICOS-IT) : 4.860

Consensus Log P_o/w : 3.160

Water Solubility

Log S (ESOL) : -3.600

Solubility : 8.37E-02 mg/ml; 2.53E-04 mol/l

Class : Soluble

Log S (Ali) : -3.960

Solubility : 3.64E-02 mg/ml; 1.10E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.730

Solubility : 6.15E-04 mg/ml; 1.86E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.261

BBB permeant : -0.509

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 : No

Log Kp (skin permeation) : -2.991

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Parent Level 1 : Coumarins and derivatives