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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL274739
CHEMBL274739
Compound Name GASTRODIN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18O7

Additional synonyms for CHEMBL274739 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(1 ...
Download InChI
Standard InChI Key PUQSUZTXKPLAPR-UJPOAAIJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL274739

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
286.3 286.1053 -1.64 4 119.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.8 - -1.94 -1.94 1 20 0.45

Structural Alerts

There are 1 structural alerts for CHEMBL274739. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PUQSUZTXKPLAPR-UJPOAAIJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL274739



ACToR 62499-27-8
BindingDB 50177403
ChEBI 80828
ChemicalBook CB8471505
eMolecules 2736529
FDA SRS 5YS9U2W3RQ
KEGG Ligand C16964
Mcule MCULE-1087767842 MCULE-7347418444
MolPort MolPort-002-507-298
Nikkaji J39.391F
PubChem 115067
PubChem: Thomson Pharma 14997715
Selleck Gastrodin(Gastrodine)
SureChEMBL SCHEMBL1076037
ZINC ZINC000003881790

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