Phytochemical Database for Neurological Disease

Phytochemical Name : Xambioona

Pubchem CID : 14769500

Molecular formula: C25H24O4

Molecular weight : 388.500

Canonical SMILES : CC1(C=CC2=C(O1)C=CC(=C2)C3CC(=O)C4=C(O3)C5=C(C=C4)OC(C=C5)(C)C)C

Synonymes : Xambioona|LMPK12140053

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C25H24O4

Molecular weight (g/mol) : 388.500

Num. heavy atoms : 29

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.320

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 113.740

Plasma TPSA : 44.760

Lipophilicity

Log P_o/w (iLOGP) : 4.160

Log P_o/w (XLOGP3) : 4.750

Log P_o/w (WLOGP) : 5.220

Log P_o/w (MLOGP) : 3.380

Log P_o/w (SILICOS-IT) : 5.330

Consensus Log P_o/w : 4.570

Water Solubility

Log S (ESOL) : -5.480

Solubility : 1.28E-03 mg/ml; 3.30E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -5.420

Solubility : 1.48E-03 mg/ml; 3.80E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.800

Solubility : 6.09E-05 mg/ml; 1.57E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.580

BBB permeant : 0.385

P-gp substrate : Yes

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) : -2.753

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Pyranoflavonoids

Parent Level 1 : Pyranoflavonoids