Phytochemical Database for Neurological Disease

Phytochemical Name : Barbatoside A

Pubchem CID : 101718162

Molecular formula: C28H40O18

Molecular weight : 664.600

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)O

Synonymes : Barbatoside A

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C28H40O18

Molecular weight (g/mol) : 664.600

Num. heavy atoms : 46

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.640

Num. rotatable bonds : 15

Num. H-bond acceptors : 18

Num. H-bond donors : 10

Molar Refractivity : 149.480

Plasma TPSA : 291.820

Lipophilicity

Log P_o/w (iLOGP) : 2.840

Log P_o/w (XLOGP3) : -2.890

Log P_o/w (WLOGP) : -3.530

Log P_o/w (MLOGP) : -4.050

Log P_o/w (SILICOS-IT) : -2.450

Consensus Log P_o/w : -2.020

Water Solubility

Log S (ESOL) : -1.250

Solubility : 3.77E+01 mg/ml; 5.67E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.680

Solubility : 1.39E+00 mg/ml; 2.09E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : 2.000

Solubility : 6.57E+04 mg/ml; 9.89E+01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -2.579

P-gp substrate : No

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