Phytochemical Database for Neurological Disease

Phytochemical Name : Squamatic acid

Pubchem CID : 5321482

Molecular formula: C19H18O9

Molecular weight : 390.300

Canonical SMILES : CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O

Synonymes : Squamatic acid|Squamatsaure|569-36-8|MLS000563108|CHEMBL1730581|SCHEMBL18621791|CHEBI:144231|HMS2268C12|4-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid|SMR001215956

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H18O9

Molecular weight (g/mol) : 390.300

Num. heavy atoms : 28

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.210

Num. rotatable bonds : 6

Num. H-bond acceptors : 9

Num. H-bond donors : 4

Molar Refractivity : 97.200

Plasma TPSA : 150.590

Lipophilicity

Log P_o/w (iLOGP) : 0.900

Log P_o/w (XLOGP3) : 3.840

Log P_o/w (WLOGP) : 2.650

Log P_o/w (MLOGP) : 1.700

Log P_o/w (SILICOS-IT) : 2.490

Consensus Log P_o/w : 2.320

Water Solubility

Log S (ESOL) : -4.600

Solubility : 9.79E-03 mg/ml; 2.51E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.700

Solubility : 7.82E-05 mg/ml; 2.00E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -3.420

Solubility : 1.48E-01 mg/ml; 3.79E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 37.288

BBB permeant : -1.625

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 : Depsides and depsidones

Parent Level 1 : Depsides and depsidones