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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL301982
CHEMBL301982
Compound Name CELASTROL
ChEMBL Synonyms Celastrol
Max Phase 0
Trade Names
Molecular Formula C29H38O4

Additional synonyms for CHEMBL301982 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C ...
Download SMILES
Standard InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17) ...
Download InChI
Standard InChI Key KQJSQWZMSAGSHN-JJWQIEBTSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL301982

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
450.6 450.277 6.7 1 74.6 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 5.52 2.88 0 33 0.47

Structural Alerts

There are 3 structural alerts for CHEMBL301982. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KQJSQWZMSAGSHN-JJWQIEBTSA-N
PubChem SID: 114102

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL301982



ACToR 34157-83-0
Atlas celastrol
BindingDB 205457
Brenda 14703
ChEBI 63959
ChemicalBook CB7146431
eMolecules 30154622 5851117
EPA CompTox Dashboard DTXSID2040993
FDA SRS L8GG98663L
Human Metabolome Database HMDB0002385
Metabolights MTBLC63959
MolPort MolPort-003-665-482
Nikkaji J18.706B
PubChem 122724
PubChem: Thomson Pharma 14833303 14881993
Selleck Celastrol
SureChEMBL SCHEMBL14954
ZINC ZINC000019795938

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