Phytochemical Database for Neurological Disease

Phytochemical Name : Gomisin S

Pubchem CID : 14213995

Molecular formula: C23H30O7

Molecular weight : 418.500

Canonical SMILES : CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)O)OC)OC)OC)OC)OC)O

Synonymes : Gomisin S|119239-49-5|(9S,10S,11S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,11-diol|CHEMBL2313596|HY-N8158|AKOS040760434|CS-0140216|E88829

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C23H30O7

Molecular weight (g/mol) : 418.500

Num. heavy atoms : 30

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.480

Num. rotatable bonds : 5

Num. H-bond acceptors : 7

Num. H-bond donors : 2

Molar Refractivity : 114.570

Plasma TPSA : 86.610

Lipophilicity

Log P_o/w (iLOGP) : 3.610

Log P_o/w (XLOGP3) : 3.820

Log P_o/w (WLOGP) : 3.640

Log P_o/w (MLOGP) : 1.560

Log P_o/w (SILICOS-IT) : 3.720

Consensus Log P_o/w : 3.270

Water Solubility

Log S (ESOL) : -4.810

Solubility : 6.52E-03 mg/ml; 1.56E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.330

Solubility : 1.94E-03 mg/ml; 4.63E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.500

Solubility : 1.32E-03 mg/ml; 3.16E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.454

BBB permeant : -0.904

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.751

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins