Phytochemical Database for Neurological Disease

Phytochemical Name : Mudanoside A

Pubchem CID : 10592506

Molecular formula: C14H18O9

Molecular weight : 330.290

Canonical SMILES : COC1=C(C=CC(=C1)C(=O)OCC2C(C(C(C(O2)O)O)O)O)O

Synonymes : Mudanoside A

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H18O9

Molecular weight (g/mol) : 330.290

Num. heavy atoms : 23

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.500

Num. rotatable bonds : 5

Num. H-bond acceptors : 9

Num. H-bond donors : 5

Molar Refractivity : 73.890

Plasma TPSA : 145.910

Lipophilicity

Log P_o/w (iLOGP) : 1.560

Log P_o/w (XLOGP3) : -1.290

Log P_o/w (WLOGP) : -1.640

Log P_o/w (MLOGP) : -1.530

Log P_o/w (SILICOS-IT) : -1.240

Consensus Log P_o/w : -0.830

Water Solubility

Log S (ESOL) : -0.940

Solubility : 3.81E+01 mg/ml; 1.15E-01 mol/l

Class : Very soluble

Log S (Ali) : -1.280

Solubility : 1.75E+01 mg/ml; 5.29E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : 0.310

Solubility : 6.68E+02 mg/ml; 2.02E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 47.707

BBB permeant : -1.398

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.752

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins