Phytochemical Database for Neurological Disease

Phytochemical Name : Ginsenoyne D

Pubchem CID : 5317635

Molecular formula: C17H26O2

Molecular weight : 262.400

Canonical SMILES : CCCCCCCC1C(O1)CC#CC#CC(CC)O

Synonymes : Ginsenoyne D|8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-ol|138828-83-8|4,6-Octadiyn-3-ol, 8-(3-heptyloxiranyl)-|DTXSID90415725|CHEBI:190811|LMFA05000663|9,10-Epoxy-4,6-heptadecadiyn-3-ol|8-(3-Heptyloxiranyl)-4,6-octadiyn-3-ol, 9CI

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H26O2

Molecular weight (g/mol) : 262.400

Num. heavy atoms : 19

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.760

Num. rotatable bonds : 9

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 80.290

Plasma TPSA : 32.760

Lipophilicity

Log P_o/w (iLOGP) : 4.240

Log P_o/w (XLOGP3) : 4.560

Log P_o/w (WLOGP) : 3.440

Log P_o/w (MLOGP) : 3.130

Log P_o/w (SILICOS-IT) : 4.800

Consensus Log P_o/w : 4.030

Water Solubility

Log S (ESOL) : -3.810

Solubility : 4.05E-02 mg/ml; 1.54E-04 mol/l

Class : Soluble

Log S (Ali) : -4.970

Solubility : 2.80E-03 mg/ml; 1.07E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.370

Solubility : 1.13E-01 mg/ml; 4.32E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.908

BBB permeant : 0.007

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) : -3.978

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty alcohols

Parent Level 1 : Fatty alcohols