Phytochemical Database for Neurological Disease

Phytochemical Name : 1,5,6-Trimethoxyphenanthrene-2,7-diol

Pubchem CID : 11983285

Molecular formula: C17H16O5

Molecular weight : 300.300

Canonical SMILES : COC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)OC)OC)O)O

Synonymes : Confusarin|108909-02-0|2,7-Phenanthrenediol, 1,5,6-trimethoxy-|CRH455ZW4X|1,5,6-trimethoxyphenanthrene-2,7-diol|UNII-CRH455ZW4X|1,5,6-trimethoxy-2,7-phenanthrenediol|SCHEMBL5804536|CHEMBL3634642|DTXSID801031838|2,7-dihydroxy-3,4,8-trimethoxyphenanthrene|Q18348703

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H16O5

Molecular weight (g/mol) : 300.300

Num. heavy atoms : 22

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.180

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 84.980

Plasma TPSA : 68.150

Lipophilicity

Log P_o/w (iLOGP) : 2.910

Log P_o/w (XLOGP3) : 3.630

Log P_o/w (WLOGP) : 3.430

Log P_o/w (MLOGP) : 1.780

Log P_o/w (SILICOS-IT) : 3.100

Consensus Log P_o/w : 2.970

Water Solubility

Log S (ESOL) : -4.260

Solubility : 1.64E-02 mg/ml; 5.47E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.750

Solubility : 5.35E-03 mg/ml; 1.78E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.970

Solubility : 3.21E-03 mg/ml; 1.07E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.292

BBB permeant : -0.395

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 : No

Log Kp (skin permeation) : -2.748

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Phenanthrols

Parent Level 1 : Phenanthrols