Phytochemical Database for Neurological Disease

Phytochemical Name : 9-Hydroxyglabratolide

Pubchem CID : 5991494

Molecular formula: C19H24O6

Molecular weight : 348.400

Canonical SMILES : CC1=CC2C(C(C(C(=CCC1)C=O)O)OC(=O)C(C)C)C(=C)C(=O)O2

Synonymes : 9-Hydroxyglabratolide|NSC277283|NSC-277283|GLABRATOLIDE, 9-HYDROXY- B800379K299

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H24O6

Molecular weight (g/mol) : 348.400

Num. heavy atoms : 25

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.530

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 91.730

Plasma TPSA : 89.900

Lipophilicity

Log P_o/w (iLOGP) : 2.140

Log P_o/w (XLOGP3) : 2.180

Log P_o/w (WLOGP) : 1.880

Log P_o/w (MLOGP) : 1.490

Log P_o/w (SILICOS-IT) : 2.200

Consensus Log P_o/w : 1.980

Water Solubility

Log S (ESOL) : -3.110

Solubility : 2.71E-01 mg/ml; 7.77E-04 mol/l

Class : Soluble

Log S (Ali) : -3.700

Solubility : 6.93E-02 mg/ml; 1.99E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.040

Solubility : 3.14E+00 mg/ml; 9.02E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.363

BBB permeant : -0.471

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.037

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene lactones

Parent Level 1 : Sesquiterpene lactones