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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL269277
CHEMBL269277
Compound Name BETULINIC ACID
ChEMBL Synonyms Betulinic Acid Glutaryl Hemi Ester
Max Phase 0
Trade Names
Molecular Formula C30H48O3

Additional synonyms for CHEMBL269277 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C ...
Download SMILES
Standard InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20 ...
Download InChI
Standard InChI Key QGJZLNKBHJESQX-FZFNOLFKSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL269277

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 6.55 2 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
4.61 - 7.65 4.91 0 33 0.46

Structural Alerts

There are 2 structural alerts for CHEMBL269277. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QGJZLNKBHJESQX-FZFNOLFKSA-N
PubChem SID: 26725276 SID: 26756781
Wikipedia Betulinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL269277



BindingDB 23208
ChEBI 3087
DrugBank DB12480
eMolecules 531509
FDA SRS 4G6A18707N
Guide to Pharmacology 3945
IBM Patent System D28980FA04CDD91E18691A06CA09DA74
KEGG Ligand C08619
LINCS LSM-3004
LipidMaps LMPR0106140004
Metabolights MTBLC3087
MolPort MolPort-003-939-279
Nikkaji J11.885K
PubChem 64971
PubChem: Thomson Pharma 15404954 14882331
Selleck betulinic-acid
SureChEMBL SCHEMBL61767
ZINC ZINC000004097714

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