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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL200899
CHEMBL200899
Compound Name CALLYSTATIN A
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H44O4

Additional synonyms for CHEMBL200899 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)\C=C(/C)\C=C\C[C@@H] ...
Download SMILES
Standard InChI InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12 ...
Download InChI
Standard InChI Key QPJTWGLLJWBDQW-KMMMXHTBSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL200899

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
456.7 456.324 7.13 13 63.6 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.19 6.19 0 33 0.24

Structural Alerts

There are 8 structural alerts for CHEMBL200899. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QPJTWGLLJWBDQW-KMMMXHTBSA-N
PubChem SID: 529762
Wikipedia Callystatin_A

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL200899



ACToR 189883-16-7
ChEBI 80782
KEGG Ligand C16891
Nikkaji J1.438.177E
PubChem 5471086
PubChem: Thomson Pharma 15478585
SureChEMBL SCHEMBL16072414
ZINC ZINC000006010338

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