Phytochemical Database for Neurological Disease

Phytochemical Name : Barbatoside B

Pubchem CID : 101718163

Molecular formula: C38H48O20

Molecular weight : 824.800

Canonical SMILES : CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)OC

Synonymes : Barbatoside B

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C38H48O20

Molecular weight (g/mol) : 824.800

Num. heavy atoms : 58

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.500

Num. rotatable bonds : 20

Num. H-bond acceptors : 20

Num. H-bond donors : 9

Molar Refractivity : 195.320

Plasma TPSA : 307.120

Lipophilicity

Log P_o/w (iLOGP) : 1.810

Log P_o/w (XLOGP3) : -0.260

Log P_o/w (WLOGP) : -1.370

Log P_o/w (MLOGP) : -2.940

Log P_o/w (SILICOS-IT) : -0.090

Consensus Log P_o/w : -0.570

Water Solubility

Log S (ESOL) : -3.620

Solubility : 1.97E-01 mg/ml; 2.38E-04 mol/l

Class : Soluble

Log S (Ali) : -5.730

Solubility : 1.53E-03 mg/ml; 1.86E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -0.760

Solubility : 1.45E+02 mg/ml; 1.75E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -2.961

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.110

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Carbohydrates and carbohydrate conjugates

Parent Level 1 : Glycosyl compounds