Phytochemical Database for Neurological Disease

Phytochemical Name : 4-Prenylresveratrol

Pubchem CID : 5281725

Molecular formula: C19H20O3

Molecular weight : 296.400

Canonical SMILES : CC(=CCC1=C(C=C(C=C1O)C=CC2=CC=C(C=C2)O)O)C

Synonymes : 4-Prenylresveratrol|ARACHIDIN-2|CHEBI:1927|61517-87-1|5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol|SCHEMBL4742876|CHEMBL2230263|DTXSID50415185|BDBM50507782|LMPK13090014|(e)-3,5,4'-trihydroxy-4-prenylstilbene|Q27105529

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H20O3

Molecular weight (g/mol) : 296.400

Num. heavy atoms : 22

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.160

Num. rotatable bonds : 4

Num. H-bond acceptors : 3

Num. H-bond donors : 3

Molar Refractivity : 91.600

Plasma TPSA : 60.690

Lipophilicity

Log P_o/w (iLOGP) : 2.910

Log P_o/w (XLOGP3) : 5.050

Log P_o/w (WLOGP) : 4.260

Log P_o/w (MLOGP) : 3.400

Log P_o/w (SILICOS-IT) : 4.280

Consensus Log P_o/w : 3.980

Water Solubility

Log S (ESOL) : -5.000

Solubility : 2.97E-03 mg/ml; 1.00E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.070

Solubility : 2.55E-04 mg/ml; 8.59E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.540

Solubility : 8.57E-03 mg/ml; 2.89E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 90.544

BBB permeant : -0.120

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) : -2.736

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Stilbenes

Parent Level 1 : Stilbenes