Phytochemical Database for Neurological Disease

Phytochemical Name : 4-[(3aR,7aS)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate

Pubchem CID : 137704913

Molecular formula: C17H24O5

Molecular weight : 308.400

Canonical SMILES : CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H24O5

Molecular weight (g/mol) : 308.400

Num. heavy atoms : 22

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.650

Num. rotatable bonds : 6

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 82.390

Plasma TPSA : 72.830

Lipophilicity

Log P_o/w (iLOGP) : 2.490

Log P_o/w (XLOGP3) : 1.310

Log P_o/w (WLOGP) : 2.140

Log P_o/w (MLOGP) : 2.000

Log P_o/w (SILICOS-IT) : 2.950

Consensus Log P_o/w : 2.180

Water Solubility

Log S (ESOL) : -2.180

Solubility : 2.03E+00 mg/ml; 6.59E-03 mol/l

Class : Soluble

Log S (Ali) : -2.440

Solubility : 1.12E+00 mg/ml; 3.63E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.920

Solubility : 3.73E-01 mg/ml; 1.21E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.236

BBB permeant : -0.284

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) : -3.626

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 : Terpene lactones