Phytochemical Database for Neurological Disease

Phytochemical Name : Ballotetroside

Pubchem CID : 44584314

Molecular formula: C39H52O23

Molecular weight : 888.800

Canonical SMILES : CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O

Synonymes : ballotetroside|CHEMBL449150|BDBM50269677

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C39H52O23

Molecular weight (g/mol) : 888.800

Num. heavy atoms : 62

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.620

Num. rotatable bonds : 16

Num. H-bond acceptors : 23

Num. H-bond donors : 13

Molar Refractivity : 201.290

Plasma TPSA : 363.130

Lipophilicity

Log P_o/w (iLOGP) : -0.210

Log P_o/w (XLOGP3) : -3.260

Log P_o/w (WLOGP) : -4.200

Log P_o/w (MLOGP) : -5.490

Log P_o/w (SILICOS-IT) : -3.770

Consensus Log P_o/w : -3.380

Water Solubility

Log S (ESOL) : -2.380

Solubility : 3.67E+00 mg/ml; 4.13E-03 mol/l

Class : Soluble

Log S (Ali) : -3.790

Solubility : 1.43E-01 mg/ml; 1.61E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : 2.020

Solubility : 9.37E+04 mg/ml; 1.05E+02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -3.358

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 : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Carbohydrates and carbohydrate conjugates

Parent Level 1 : Oligosaccharides