Phytochemical Database for Neurological Disease

Phytochemical Name : (12S,13R)-9-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2(10),3,8,15,17-pentaen-19-one

Pubchem CID : 101630513

Molecular formula: C22H24O7

Molecular weight : 400.400

Canonical SMILES : CC1CC2=CC(=C(C(=O)C23C1(CC4=C3C(=C5C(=C4O)OCO5)OC)C)OC)OC

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H24O7

Molecular weight (g/mol) : 400.400

Num. heavy atoms : 29

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.500

Num. rotatable bonds : 3

Num. H-bond acceptors : 7

Num. H-bond donors : 1

Molar Refractivity : 103.340

Plasma TPSA : 83.450

Lipophilicity

Log P_o/w (iLOGP) : 3.100

Log P_o/w (XLOGP3) : 2.920

Log P_o/w (WLOGP) : 2.980

Log P_o/w (MLOGP) : 1.210

Log P_o/w (SILICOS-IT) : 3.640

Consensus Log P_o/w : 2.770

Water Solubility

Log S (ESOL) : -4.120

Solubility : 3.06E-02 mg/ml; 7.63E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.330

Solubility : 1.86E-02 mg/ml; 4.64E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.780

Solubility : 6.63E-03 mg/ml; 1.66E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.247

BBB permeant : -0.651

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.996

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins