Phytochemical Database for Neurological Disease

Phytochemical Name : [(3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

Pubchem CID : 45358140

Molecular formula: C23H28O11

Molecular weight : 480.500

Canonical SMILES : CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O

Synonymes : AKOS015965426|AC-6064

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C23H28O11

Molecular weight (g/mol) : 480.500

Num. heavy atoms : 34

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.700

Num. rotatable bonds : 7

Num. H-bond acceptors : 11

Num. H-bond donors : 5

Molar Refractivity : 109.260

Plasma TPSA : 164.370

Lipophilicity

Log P_o/w (iLOGP) : 1.570

Log P_o/w (XLOGP3) : -1.020

Log P_o/w (WLOGP) : -1.360

Log P_o/w (MLOGP) : -0.680

Log P_o/w (SILICOS-IT) : -0.360

Consensus Log P_o/w : -0.370

Water Solubility

Log S (ESOL) : -1.840

Solubility : 6.87E+00 mg/ml; 1.43E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.940

Solubility : 5.46E+00 mg/ml; 1.14E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.150

Solubility : 3.42E+01 mg/ml; 7.13E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 67.873

BBB permeant : -1.352

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) : -2.736

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene glycosides

Parent Level 1 : Terpene glycosides