Phytochemical Database for Neurological Disease

Phytochemical Name : Isoschisandrin

Pubchem CID : 10455507

Molecular formula: C24H32O7

Molecular weight : 432.500

Canonical SMILES : CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC

Synonymes : Isoschisandrin|Schizandrin|7432-28-2|(9R,10R)-3,4,5,14,15,16-Hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C24H32O7

Molecular weight (g/mol) : 432.500

Num. heavy atoms : 31

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.500

Num. rotatable bonds : 6

Num. H-bond acceptors : 7

Num. H-bond donors : 1

Molar Refractivity : 119.080

Plasma TPSA : 75.610

Lipophilicity

Log P_o/w (iLOGP) : 3.910

Log P_o/w (XLOGP3) : 4.030

Log P_o/w (WLOGP) : 3.890

Log P_o/w (MLOGP) : 1.770

Log P_o/w (SILICOS-IT) : 4.670

Consensus Log P_o/w : 3.650

Water Solubility

Log S (ESOL) : -4.950

Solubility : 4.84E-03 mg/ml; 1.12E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.320

Solubility : 2.07E-03 mg/ml; 4.78E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.640

Solubility : 9.91E-05 mg/ml; 2.29E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.755

BBB permeant : -0.948

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) : -2.768

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins