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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL96926
CHEMBL96926
Compound Name THAPSIGARGIN
ChEMBL Synonyms Thapsigargin
Max Phase 0
Trade Names
Molecular Formula C34H50O12

Additional synonyms for CHEMBL96926 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(=C/C)\C)C(=C2[C@@H]3OC(= ...
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Standard InChI InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20( ...
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Standard InChI Key IXFPJGBNCFXKPI-FSIHEZPISA-N

Structural Alerts

There are 12 structural alerts for CHEMBL96926. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL96926

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
650.8 650.3302 4.75 17 171.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 2 2 12 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.57 - 4.44 4.44 0 46 0.1

Compound Cross References

ChemSpider ChemSpider:IXFPJGBNCFXKPI-FSIHEZPISA-N
PubChem SID: 26755727 SID: 26755728 SID: 26755729 SID: 50111282 SID: 90341536
Wikipedia Thapsigargin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL96926



Atlas thapsigargin
BindingDB 50035612
ChEBI 9516
eMolecules 595205
FDA SRS Z96BQ26RZD
Guide to Pharmacology 5351
KEGG Ligand C09561
LINCS LSM-43008
MolPort MolPort-003-959-790
Nikkaji J34.328E
PDBe TG1
PubChem 446378
PubChem: Drugs of the Future 87550950
PubChem: Thomson Pharma 16629402
SureChEMBL SCHEMBL82423

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