Phytochemical Database for Neurological Disease

Phytochemical Name : Kuwanon U

Pubchem CID : 46209782

Molecular formula: C26H30O6

Molecular weight : 438.500

Canonical SMILES : CC(=CCCC(=CCC1=CC(=C(C=C1OC)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C)C

Synonymes : CHEMBL1096940|Kuwanon U|BDBM50539784|123702-95-4

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C26H30O6

Molecular weight (g/mol) : 438.500

Num. heavy atoms : 32

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.350

Num. rotatable bonds : 7

Num. H-bond acceptors : 6

Num. H-bond donors : 3

Molar Refractivity : 125.340

Plasma TPSA : 96.220

Lipophilicity

Log P_o/w (iLOGP) : 4.000

Log P_o/w (XLOGP3) : 6.150

Log P_o/w (WLOGP) : 5.430

Log P_o/w (MLOGP) : 2.480

Log P_o/w (SILICOS-IT) : 5.500

Consensus Log P_o/w : 4.710

Water Solubility

Log S (ESOL) : -6.250

Solubility : 2.47E-04 mg/ml; 5.64E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -7.950

Solubility : 4.88E-06 mg/ml; 1.11E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.990

Solubility : 4.50E-04 mg/ml; 1.03E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 90.540

BBB permeant : -0.908

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) : -2.736

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavans

Parent Level 1 : 3'-prenylated flavans