Phytochemical Database for Neurological Disease

Phytochemical Name : 7-Methoxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one

Pubchem CID : 5319307

Molecular formula: C20H14O6

Molecular weight : 350.300

Canonical SMILES : COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)OC

Synonymes : Matsukaze-lactone|Matsukaze lactone|3153-73-9|7-methoxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one|matsukazelactone|MLS002472930|CHEMBL1877565|HMS2268O14|AKOS040762030|SMR001397040

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H14O6

Molecular weight (g/mol) : 350.300

Num. heavy atoms : 26

Num. arom. heavy atoms : 20

Fraction Csp3 : 0.100

Num. rotatable bonds : 3

Num. H-bond acceptors : 6

Num. H-bond donors : 0

Molar Refractivity : 96.950

Plasma TPSA : 78.880

Lipophilicity

Log P_o/w (iLOGP) : 3.030

Log P_o/w (XLOGP3) : 3.470

Log P_o/w (WLOGP) : 3.580

Log P_o/w (MLOGP) : 2.270

Log P_o/w (SILICOS-IT) : 4.520

Consensus Log P_o/w : 3.370

Water Solubility

Log S (ESOL) : -4.570

Solubility : 9.44E-03 mg/ml; 2.70E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.810

Solubility : 5.44E-03 mg/ml; 1.55E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -7.560

Solubility : 9.69E-06 mg/ml; 2.77E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.783

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 : Yes

Log Kp (skin permeation) : -2.688

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Parent Level 1 : Coumarins and derivatives