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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 127316 2291
ChEBI 9908
eMolecules 30154579 532067
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 14931345 16040959
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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