Phytochemical Database for Neurological Disease

Phytochemical Name : alpha-Peroxyachifolide

Pubchem CID : 15102135

Molecular formula: C20H24O7

Molecular weight : 376.400

Canonical SMILES : CC=C(C)C(=O)OC1(C(CC2C(C3C14C=CC3(OO4)C)OC(=O)C2=C)O)C

Synonymes : alpha-Peroxyachifolide|CHEBI:175837|[(1S,2R,3R,5S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-yl] (E)-2-methylbut-2-enoate

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H24O7

Molecular weight (g/mol) : 376.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.600

Num. rotatable bonds : 3

Num. H-bond acceptors : 7

Num. H-bond donors : 1

Molar Refractivity : 94.390

Plasma TPSA : 91.290

Lipophilicity

Log P_o/w (iLOGP) : 2.670

Log P_o/w (XLOGP3) : 1.700

Log P_o/w (WLOGP) : 1.760

Log P_o/w (MLOGP) : 1.810

Log P_o/w (SILICOS-IT) : 1.950

Consensus Log P_o/w : 1.980

Water Solubility

Log S (ESOL) : -3.050

Solubility : 3.38E-01 mg/ml; 8.98E-04 mol/l

Class : Soluble

Log S (Ali) : -3.230

Solubility : 2.20E-01 mg/ml; 5.86E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.970

Solubility : 4.06E+00 mg/ml; 1.08E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.428

BBB permeant : -0.615

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) : -3.279

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