Phytochemical Database for Neurological Disease

Phytochemical Name : 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Pubchem CID : 9979767

Molecular formula: C25H28O6

Molecular weight : 424.500

Canonical SMILES : CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C

Synonymes : SCHEMBL564110|ACon1_001907|LMPK12140469|NCGC00180015-01|FT-0776894|BRD-A66388418-001-01-1

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C25H28O6

Molecular weight (g/mol) : 424.500

Num. heavy atoms : 31

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.320

Num. rotatable bonds : 5

Num. H-bond acceptors : 6

Num. H-bond donors : 4

Molar Refractivity : 121.030

Plasma TPSA : 107.220

Lipophilicity

Log P_o/w (iLOGP) : 3.290

Log P_o/w (XLOGP3) : 5.890

Log P_o/w (WLOGP) : 4.910

Log P_o/w (MLOGP) : 2.280

Log P_o/w (SILICOS-IT) : 5.080

Consensus Log P_o/w : 4.290

Water Solubility

Log S (ESOL) : -6.140

Solubility : 3.08E-04 mg/ml; 7.26E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -7.910

Solubility : 5.16E-06 mg/ml; 1.22E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.280

Solubility : 2.22E-03 mg/ml; 5.22E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 79.982

BBB permeant : -1.096

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavans

Parent Level 1 : 8-prenylated flavans