Phytochemical Database for Neurological Disease

Phytochemical Name : 3-Hydroxytanshinone

Pubchem CID : 5318350

Molecular formula: C19H18O4

Molecular weight : 310.300

Canonical SMILES : CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)C)O

Synonymes : 3-hydroxytanshinone|CHEMBL377478

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H18O4

Molecular weight (g/mol) : 310.300

Num. heavy atoms : 23

Num. arom. heavy atoms : 11

Fraction Csp3 : 0.370

Num. rotatable bonds : 0

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 85.860

Plasma TPSA : 67.510

Lipophilicity

Log P_o/w (iLOGP) : 2.540

Log P_o/w (XLOGP3) : 2.990

Log P_o/w (WLOGP) : 3.220

Log P_o/w (MLOGP) : 1.390

Log P_o/w (SILICOS-IT) : 4.460

Consensus Log P_o/w : 2.920

Water Solubility

Log S (ESOL) : -4.000

Solubility : 3.09E-02 mg/ml; 9.96E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.070

Solubility : 2.63E-02 mg/ml; 8.48E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.890

Solubility : 3.95E-04 mg/ml; 1.27E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.011

BBB permeant : -0.055

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.855

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Tanshinones, isotanshinones, and derivatives