Phytochemical Database for Neurological Disease

Phytochemical Name : tri-O-methylnorbergenin

Pubchem CID : 44584185

Molecular formula: C16H20O9

Molecular weight : 356.320

Canonical SMILES : COC1=C(C(=C2C3C(C(C(C(O3)CO)O)O)OC(=O)C2=C1)OC)OC

Synonymes : CHEMBL517636|tri-O-methylnorbergenin|33815-57-5|BDBM50494896

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H20O9

Molecular weight (g/mol) : 356.320

Num. heavy atoms : 25

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.560

Num. rotatable bonds : 4

Num. H-bond acceptors : 9

Num. H-bond donors : 3

Molar Refractivity : 81.730

Plasma TPSA : 123.910

Lipophilicity

Log P_o/w (iLOGP) : 1.970

Log P_o/w (XLOGP3) : -0.310

Log P_o/w (WLOGP) : -0.920

Log P_o/w (MLOGP) : -1.160

Log P_o/w (SILICOS-IT) : 0.080

Consensus Log P_o/w : -0.070

Water Solubility

Log S (ESOL) : -1.770

Solubility : 6.09E+00 mg/ml; 1.71E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.830

Solubility : 5.25E+00 mg/ml; 1.47E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.290

Solubility : 1.81E+01 mg/ml; 5.08E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 79.810

BBB permeant : -1.342

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) : -2.837

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Benzoic acids and derivatives

Parent Level 1 : Hydroxybenzoic acid derivatives