Phytochemical Database for Neurological Disease

Phytochemical Name : Sambacoside A

Pubchem CID : 101920645

Molecular formula: C61H86O34

Molecular weight : 1363.300

Canonical SMILES : CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)OC(=O)CC6C(=COC(C6=CC)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC)C

Synonymes : Sambacoside A|115649-95-1

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C61H86O34

Molecular weight (g/mol) : 1363.300

Num. heavy atoms : 95

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.700

Num. rotatable bonds : 31

Num. H-bond acceptors : 34

Num. H-bond donors : 13

Molar Refractivity : 310.280

Plasma TPSA : 503.860

Lipophilicity

Log P_o/w (iLOGP) : 2.450

Log P_o/w (XLOGP3) : -4.460

Log P_o/w (WLOGP) : -4.590

Log P_o/w (MLOGP) : -6.120

Log P_o/w (SILICOS-IT) : -3.140

Consensus Log P_o/w : -3.170

Water Solubility

Log S (ESOL) : -3.440

Solubility : 4.99E-01 mg/ml; 3.66E-04 mol/l

Class : Soluble

Log S (Ali) : -5.500

Solubility : 4.27E-03 mg/ml; 3.13E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : 3.740

Solubility : 7.53E+06 mg/ml; 5.52E+03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -4.669

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

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 acids and derivatives

Class : Carboxylic acids and derivatives

Subclass : Hexacarboxylic acids and derivatives

Parent Level 1 : Hexacarboxylic acids and derivatives