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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL169
CHEMBL169
Compound Name URSOLIC ACID
ChEMBL Synonyms NSC-4060 | Ursolic Acid Hydrogen Malonate | Ursolic Acid Glutaryl Hemi Ester
Max Phase 0
Trade Names
Molecular Formula C30H48O3

Additional synonyms for CHEMBL169 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C( ...
Download SMILES
Standard InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(3 ...
Download InChI
Standard InChI Key WCGUUGGRBIKTOS-GPOJBZKASA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL169

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
456.7 456.3603 7.09 1 57.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 3 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.68 - 8.73 6.05 0 33 0.41

Structural Alerts

There are 1 structural alerts for CHEMBL169. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WCGUUGGRBIKTOS-GPOJBZKASA-N
PubChem SID: 124882839 SID: 26725260 SID: 26754242 SID: 56463656
Wikipedia Ursolic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL169



ACToR 209545-05-1
BindingDB 50148911
Brenda 204176 127316 2291
ChEBI 9908
eMolecules 30154579 532067
EPA CompTox Dashboard DTXSID70883221
FDA SRS P3M2575F3F
Human Metabolome Database HMDB0002395
IBM Patent System 15C437FEBEEADC2CBE5B5C37BCE6324F
KEGG Ligand C08988
LINCS LSM-4889
LipidMaps LMPR0106180007
Metabolights MTBLC9908
MolPort MolPort-003-939-637
Nikkaji J4.206D
PDBe 6Q5
PubChem 64945
PubChem: Drugs of the Future 12015328
PubChem: Thomson Pharma 16040959 14931345
SureChEMBL SCHEMBL70205
ZINC ZINC000003978827

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/WCGUUGGRBIKTOS-GPOJBZKASA-N spacer
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