Phytochemical Database for Neurological Disease

Phytochemical Name : Subergorgic acid

Pubchem CID : 11054000

Molecular formula: C15H20O3

Molecular weight : 248.320

Canonical SMILES : CC1CC(=O)C23C1CCC2(C=C(C3C)C(=O)O)C

Synonymes : Subergorgic acid|CHEMBL453238|(1S,2R,5S,8S,9R)-2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid|(3R,8aS)-1-Oxo-3beta,5aalpha,8alpha-trimethyl-1,2,3,3abeta,4,5,5a,8-octahydrocyclopenta[c]pentalene-7-carboxylic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O3

Molecular weight (g/mol) : 248.320

Num. heavy atoms : 18

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.730

Num. rotatable bonds : 1

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 68.850

Plasma TPSA : 54.370

Lipophilicity

Log P_o/w (iLOGP) : 2.030

Log P_o/w (XLOGP3) : 2.510

Log P_o/w (WLOGP) : 2.660

Log P_o/w (MLOGP) : 2.470

Log P_o/w (SILICOS-IT) : 2.490

Consensus Log P_o/w : 2.430

Water Solubility

Log S (ESOL) : -2.890

Solubility : 3.16E-01 mg/ml; 1.27E-03 mol/l

Class : Soluble

Log S (Ali) : -3.300

Solubility : 1.25E-01 mg/ml; 5.04E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.400

Solubility : 1.00E+00 mg/ml; 4.03E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.112

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) : -2.727

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Triquinane sesquiterpenoids