Phytochemical Database for Neurological Disease

Phytochemical Name : Magnolone

Pubchem CID : 21668714

Molecular formula: C21H22O7

Molecular weight : 386.400

Canonical SMILES : COC1=C(C=C(C=C1)C(=O)C2COC(C2CO)C3=CC4=C(C=C3)OCO4)OC

Synonymes : MAGNOLONE|CHEMBL2236570|[(3S,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4-dimethoxyphenyl)methanone

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H22O7

Molecular weight (g/mol) : 386.400

Num. heavy atoms : 28

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.380

Num. rotatable bonds : 6

Num. H-bond acceptors : 7

Num. H-bond donors : 1

Molar Refractivity : 99.530

Plasma TPSA : 83.450

Lipophilicity

Log P_o/w (iLOGP) : 2.940

Log P_o/w (XLOGP3) : 2.060

Log P_o/w (WLOGP) : 2.290

Log P_o/w (MLOGP) : 0.920

Log P_o/w (SILICOS-IT) : 3.230

Consensus Log P_o/w : 2.290

Water Solubility

Log S (ESOL) : -3.450

Solubility : 1.36E-01 mg/ml; 3.51E-04 mol/l

Class : Soluble

Log S (Ali) : -3.440

Solubility : 1.40E-01 mg/ml; 3.62E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.790

Solubility : 6.22E-03 mg/ml; 1.61E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.781

BBB permeant : -0.649

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.929

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lignans, neolignans and related compounds

Class : Furanoid lignans

Subclass : Tetrahydrofuran lignans

Parent Level 1 : 7,9'-epoxylignans