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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL168
CHEMBL168
Compound Name OLEANOLIC_ACID
ChEMBL Synonyms Oleanolic Acid Glutaryl Hemi Ester | NSC-114945
Max Phase 0
Trade Names
Molecular Formula C30H48O3

Additional synonyms for CHEMBL168 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C) ...
Download SMILES
Standard InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20 ...
Download InChI
Standard InChI Key MIJYXULNPSFWEK-GTOFXWBISA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL168

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 6.45 1 57.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.64 - 8.58 5.86 0 33 0.45

Structural Alerts

There are 1 structural alerts for CHEMBL168. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MIJYXULNPSFWEK-GTOFXWBISA-N
PubChem SID: 124882838 SID: 26725302 SID: 26754292
Wikipedia Oleanolic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL168



BindingDB 50346601
Brenda 2975 188372
ChEBI 37659
eMolecules 593052
EPA CompTox Dashboard DTXSID50858790
FDA SRS 6SMK8R7TGJ
Guide to Pharmacology 3306
Human Metabolome Database HMDB0002364
IBM Patent System A4C563B85FD4346881D6F458E7DFD5D0
KEGG Ligand C17148
LipidMaps LMPR0106150004
Metabolights MTBLC37659
MolPort MolPort-004-955-261
Nikkaji J6.235I
PubChem 10494
PubChem: Drugs of the Future 12013877
PubChem: Thomson Pharma 14931343 16612754
SureChEMBL SCHEMBL71070
ZINC ZINC000003785416

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