Phytochemical Database for Neurological Disease

Phytochemical Name : Glechomanolide

Pubchem CID : 5281466

Molecular formula: C15H20O2

Molecular weight : 232.320

Canonical SMILES : CC1=CCC2=C(C(=O)OC2CC(=CCC1)C)C

Synonymes : Glechomanolide|C09466|(5E,9E)-3,6,10-trimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one|38146-68-8|AC1NQYI2|CHEBI:5379|Q27106742

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O2

Molecular weight (g/mol) : 232.320

Num. heavy atoms : 17

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.530

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 69.850

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 2.770

Log P_o/w (XLOGP3) : 2.510

Log P_o/w (WLOGP) : 3.690

Log P_o/w (MLOGP) : 3.260

Log P_o/w (SILICOS-IT) : 3.360

Consensus Log P_o/w : 3.120

Water Solubility

Log S (ESOL) : -2.860

Solubility : 3.19E-01 mg/ml; 1.38E-03 mol/l

Class : Soluble

Log S (Ali) : -2.710

Solubility : 4.55E-01 mg/ml; 1.96E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.250

Solubility : 1.29E-01 mg/ml; 5.57E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.447

BBB permeant : 0.503

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.381

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