Phytochemical Database for Neurological Disease

Phytochemical Name : beta-Ursolic acid

Pubchem CID : 7163175

Molecular formula: C30H47O3-

Molecular weight : 455.700

Canonical SMILES : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)[O-]

Synonymes : 3beta-hydroxyurs-12-en-28-syre|(3-beta)-3-Hydroxyurs-12-en-28-oic acid|ursolate|3b - hydroxyurs - 12 - en - 28 - oic acid|Urs-12-en-28-oic acid, 3-hydroxy-, (3.beta.)-|beta-Ursolic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H47O3-

Molecular weight (g/mol) : 455.700

Num. heavy atoms : 33

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.900

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 134.970

Plasma TPSA : 60.360

Lipophilicity

Log P_o/w (iLOGP) : 3.710

Log P_o/w (XLOGP3) : 7.340

Log P_o/w (WLOGP) : 5.750

Log P_o/w (MLOGP) : 5.820

Log P_o/w (SILICOS-IT) : 5.460

Consensus Log P_o/w : 5.620

Water Solubility

Log S (ESOL) : -7.220

Solubility : 2.72E-05 mg/ml; 5.98E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -8.440

Solubility : 1.67E-06 mg/ml; 3.67E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.670

Solubility : 9.70E-04 mg/ml; 2.13E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.344

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) : -2.735

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Triterpenoids

Parent Level 1 : Triterpenoids