Phytochemical Database for Neurological Disease

Phytochemical Name : [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Pubchem CID : 44143714

Molecular formula: C31H40O15

Molecular weight : 652.600

Canonical SMILES : CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O

Synonymes : MLS000563030|CHEMBL2134071|HMS2268O20|SMR001215806

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C31H40O15

Molecular weight (g/mol) : 652.600

Num. heavy atoms : 46

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.520

Num. rotatable bonds : 13

Num. H-bond acceptors : 15

Num. H-bond donors : 7

Molar Refractivity : 157.360

Plasma TPSA : 223.290

Lipophilicity

Log P_o/w (iLOGP) : 3.420

Log P_o/w (XLOGP3) : 0.150

Log P_o/w (WLOGP) : -0.520

Log P_o/w (MLOGP) : -1.990

Log P_o/w (SILICOS-IT) : -0.020

Consensus Log P_o/w : 0.210

Water Solubility

Log S (ESOL) : -3.320

Solubility : 3.15E-01 mg/ml; 4.83E-04 mol/l

Class : Soluble

Log S (Ali) : -4.400

Solubility : 2.62E-02 mg/ml; 4.02E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -1.580

Solubility : 1.70E+01 mg/ml; 2.60E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 41.582

BBB permeant : -1.622

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 : Phenylpropanoids and polyketides

Class : Cinnamic acids and derivatives

Subclass : Hydroxycinnamic acids and derivatives

Parent Level 1 : Coumaric acids and derivatives