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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL23236
CHEMBL23236
Compound Name BETULIN
ChEMBL Synonyms Betulin
Max Phase 0
Trade Names
Molecular Formula C30H50O2

Additional synonyms for CHEMBL23236 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC ...
Download SMILES
Standard InChI InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25 ...
Download InChI
Standard InChI Key FVWJYYTZTCVBKE-ROUWMTJPSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL23236

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
442.7 442.3811 6.31 2 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 8.61 8.61 0 32 0.49

Structural Alerts

There are 2 structural alerts for CHEMBL23236. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FVWJYYTZTCVBKE-ROUWMTJPSA-N
Wikipedia Betulin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL23236



BindingDB 23207
Brenda 147249
ChEBI 3086
eMolecules 535530
FDA SRS 6W70HN7X7O
IBM Patent System 79957141A626EA7B0C65107FB469F956
KEGG Ligand C08618
LINCS LSM-25606
LipidMaps LMPR0106140005
Metabolights MTBLC3086
MolPort MolPort-001-742-486
Nikkaji J5.959E
PubChem 72326
PubChem: Drugs of the Future 12015868
PubChem: Thomson Pharma 14881595 14783766
SureChEMBL SCHEMBL131739
ZINC ZINC000003978650

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