Phytochemical Database for Neurological Disease

Phytochemical Name : (7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

Pubchem CID : 123134657

Molecular formula: C15H20O3

Molecular weight : 248.320

Canonical SMILES : CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C

Synonymes : parthenolide|20554-84-1|SCHEMBL20438846

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O3

Molecular weight (g/mol) : 248.320

Num. heavy atoms : 18

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 69.340

Plasma TPSA : 38.830

Lipophilicity

Log P_o/w (iLOGP) : 2.490

Log P_o/w (XLOGP3) : 2.340

Log P_o/w (WLOGP) : 2.760

Log P_o/w (MLOGP) : 2.470

Log P_o/w (SILICOS-IT) : 3.120

Consensus Log P_o/w : 2.640

Water Solubility

Log S (ESOL) : -2.850

Solubility : 3.48E-01 mg/ml; 1.40E-03 mol/l

Class : Soluble

Log S (Ali) : -2.790

Solubility : 3.98E-01 mg/ml; 1.60E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.790

Solubility : 4.02E-01 mg/ml; 1.62E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.599

BBB permeant : 0.444

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) : -3.278

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