Phytochemical Database for Neurological Disease

Phytochemical Name : 1-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 16-O-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,

Pubchem CID : 133562570

Molecular formula: C44H64O24

Molecular weight : 977.000

Canonical SMILES : CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

Synonymes : 42553-65-1

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C44H64O24

Molecular weight (g/mol) : 977.000

Num. heavy atoms : 68

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.640

Num. rotatable bonds : 20

Num. H-bond acceptors : 24

Num. H-bond donors : 14

Molar Refractivity : 227.190

Plasma TPSA : 391.200

Lipophilicity

Log P_o/w (iLOGP) : 3.060

Log P_o/w (XLOGP3) : -2.490

Log P_o/w (WLOGP) : -5.230

Log P_o/w (MLOGP) : -5.680

Log P_o/w (SILICOS-IT) : -3.400

Consensus Log P_o/w : -2.750

Water Solubility

Log S (ESOL) : -3.010

Solubility : 9.58E-01 mg/ml; 9.81E-04 mol/l

Class : Soluble

Log S (Ali) : -5.180

Solubility : 6.42E-03 mg/ml; 6.57E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : 6.510

Solubility : 3.15E+09 mg/ml; 3.23E+06 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -2.576

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 : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Diterpenoids