Phytochemical Database for Neurological Disease

Phytochemical Name : Istanbulin-A

Pubchem CID : 12304519

Molecular formula: C15H20O4

Molecular weight : 264.320

Canonical SMILES : CC1CCC(=O)C2C1(CC3=C(C(=O)OC3(C2)O)C)C

Synonymes : Ent-8a-Hydroxy-1-oxo-7(11)-eremophilen-12,8-olide

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O4

Molecular weight (g/mol) : 264.320

Num. heavy atoms : 19

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.730

Num. rotatable bonds : 0

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 69.830

Plasma TPSA : 63.600

Lipophilicity

Log P_o/w (iLOGP) : 2.020

Log P_o/w (XLOGP3) : 1.100

Log P_o/w (WLOGP) : 1.960

Log P_o/w (MLOGP) : 2.020

Log P_o/w (SILICOS-IT) : 2.540

Consensus Log P_o/w : 1.930

Water Solubility

Log S (ESOL) : -2.170

Solubility : 1.78E+00 mg/ml; 6.73E-03 mol/l

Class : Soluble

Log S (Ali) : -2.030

Solubility : 2.48E+00 mg/ml; 9.37E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.800

Solubility : 4.18E-01 mg/ml; 1.58E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.697

BBB permeant : 0.059

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) : -4.058

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