Phytochemical Database for Neurological Disease

Phytochemical Name : Acetyl-11-keto-beta-boswellic-acid

Pubchem CID : 92462497

Molecular formula: C32H48O5

Molecular weight : 512.700

Canonical SMILES : CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C

Synonymes : acetyl-11-keto-beta-boswellic-acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C32H48O5

Molecular weight (g/mol) : 512.700

Num. heavy atoms : 37

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.840

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 146.850

Plasma TPSA : 80.670

Lipophilicity

Log P_o/w (iLOGP) : 4.070

Log P_o/w (XLOGP3) : 7.220

Log P_o/w (WLOGP) : 6.840

Log P_o/w (MLOGP) : 5.140

Log P_o/w (SILICOS-IT) : 5.670

Consensus Log P_o/w : 5.790

Water Solubility

Log S (ESOL) : -7.370

Solubility : 2.19E-05 mg/ml; 4.27E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -8.740

Solubility : 9.38E-07 mg/ml; 1.83E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.150

Solubility : 3.62E-04 mg/ml; 7.06E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.510

BBB permeant : -0.113

P-gp substrate : Yes

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) : -2.735

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Triterpenoids

Parent Level 1 : Triterpenoids