Phytochemical Database for Neurological Disease

Phytochemical Name : Eurycarpin A

Pubchem CID : 5317300

Molecular formula: C20H18O5

Molecular weight : 338.400

Canonical SMILES : CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C

Synonymes : Eurycarpin A|166547-20-2|3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one|CHEMBL4065779|SCHEMBL24074927|AKOS032962479

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H18O5

Molecular weight (g/mol) : 338.400

Num. heavy atoms : 25

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.150

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 3

Molar Refractivity : 97.710

Plasma TPSA : 90.900

Lipophilicity

Log P_o/w (iLOGP) : 2.710

Log P_o/w (XLOGP3) : 4.040

Log P_o/w (WLOGP) : 4.090

Log P_o/w (MLOGP) : 1.640

Log P_o/w (SILICOS-IT) : 4.210

Consensus Log P_o/w : 3.340

Water Solubility

Log S (ESOL) : -4.760

Solubility : 5.90E-03 mg/ml; 1.74E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.650

Solubility : 7.53E-04 mg/ml; 2.23E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.640

Solubility : 7.73E-04 mg/ml; 2.29E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.568

BBB permeant : -0.976

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 : Isoflavonoids

Subclass : Isoflav-2-enes

Parent Level 1 : Isoflavones