Phytochemical Database for Neurological Disease

Phytochemical Name : 9H-Xanthen-9-one, 2,3,4,7-tetramethoxy-

Pubchem CID : 370636

Molecular formula: C17H16O6

Molecular weight : 316.300

Canonical SMILES : COC1=CC2=C(C=C1)OC3=C(C(=C(C=C3C2=O)OC)OC)OC

Synonymes : NSC643978|9H-Xanthen-9-one, 2,3,4,7-tetramethoxy-|2,3,4,7-tetramethoxyxanthen-9-one|CHEMBL1965265|NSC-643978|NCI60_014913

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H16O6

Molecular weight (g/mol) : 316.300

Num. heavy atoms : 23

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.240

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 0

Molar Refractivity : 85.960

Plasma TPSA : 67.130

Lipophilicity

Log P_o/w (iLOGP) : 3.440

Log P_o/w (XLOGP3) : 2.850

Log P_o/w (WLOGP) : 2.980

Log P_o/w (MLOGP) : 0.770

Log P_o/w (SILICOS-IT) : 3.570

Consensus Log P_o/w : 2.720

Water Solubility

Log S (ESOL) : -3.780

Solubility : 5.21E-02 mg/ml; 1.65E-04 mol/l

Class : Soluble

Log S (Ali) : -3.920

Solubility : 3.82E-02 mg/ml; 1.21E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.780

Solubility : 5.26E-04 mg/ml; 1.66E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.777

BBB permeant : -0.764

P-gp substrate : No

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) : -2.533

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzopyrans

Subclass : 1-benzopyrans

Parent Level 1 : Dibenzopyrans