Phytochemical Database for Neurological Disease

Phytochemical Name : Caffeoyltartaric acid

Pubchem CID : 9857913

Molecular formula: C13H12O9

Molecular weight : 312.230

Canonical SMILES : C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O

Synonymes : Caffeoyltartaric acid|Monocaffeoyl tartaric acid|trans-Cafferoyl tartaric acid|SCHEMBL826444|CHEMBL499757|BDBM50414249|(2R,3R)-2-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxybutanedioic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H12O9

Molecular weight (g/mol) : 312.230

Num. heavy atoms : 22

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.150

Num. rotatable bonds : 7

Num. H-bond acceptors : 9

Num. H-bond donors : 5

Molar Refractivity : 70.600

Plasma TPSA : 161.590

Lipophilicity

Log P_o/w (iLOGP) : 0.550

Log P_o/w (XLOGP3) : 0.060

Log P_o/w (WLOGP) : -0.560

Log P_o/w (MLOGP) : -0.700

Log P_o/w (SILICOS-IT) : -0.510

Consensus Log P_o/w : -0.230

Water Solubility

Log S (ESOL) : -1.550

Solubility : 8.73E+00 mg/ml; 2.80E-02 mol/l

Class : Very soluble

Log S (Ali) : -3.010

Solubility : 3.07E-01 mg/ml; 9.84E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : 0.720

Solubility : 1.64E+03 mg/ml; 5.25E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 9.399

BBB permeant : -1.233

P-gp substrate : No

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 : 0.110

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