URSOLIC ACID

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: P3M2575F3F

Structure
InChI Key WCGUUGGRBIKTOS-GPOJBZKASA-N
Smile C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
InChI
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H48O3
Molecular Weight 456.71
AlogP 7.09
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 14 - - 12
Enzyme Hydrolase
- 0.06 - - 16.76
Enzyme Kinase
1790 - - - -
Enzyme Ligase
- 120 - - -
Enzyme Oxidoreductase
- 4000-4000 - 2000-6000 23.6
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase Receptor tyrosine-protein phosphatase
- 3800 - - -
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 2150-33100 - 2000-6400 45-99.8
Enzyme Phosphatase
- 2150-33100 - 2000-6400 45-99.8
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 18200 - - -
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C19 family
- 7000-7000 - - -
Enzyme Protease Cysteine protease Cysteine protease CE clan Cysteine protease C48 family
- 6.4-2600 - - 87.6-93.9
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 8000 - - 85
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 11100 - - 0
Enzyme Transferase
- 8912.51-15300 - - 11.76-26.83
Enzyme
1790 2150-33100 - 2000-6000 45-99.8
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 3.3-7.7
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 46600 - - 31.9
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Steroid-like ligand receptor
1100-1430 - - - -
Membrane receptor
1100-1430 3800 - - -
Other cytosolic protein
- - - - 17.9
Surface antigen
- - 46500 - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 1
41310 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group F Nuclear hormone receptor subfamily 1 group F member 3
- 0.75-9410 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4
0 - - - -
Transcription factor
0 0.75-9410 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 11481.54 - - 120.11

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Metabolic Syndrome 2 D024821 ClinicalTrials
Cholangitis, Sclerosing 1 D015209 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 1 D064129 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 77-52-1
ChEBI 9908
ChEMBL CHEMBL169
DrugBank DB15588
EPA CompTox DTXSID70883221
FDA SRS P3M2575F3F
Human Metabolome Database HMDB02395
KEGG C08988
PDB 6Q5
PubChem 64945
SureChEMBL SCHEMBL70205
ZINC ZINC000003978827
CONTENTS