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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL77966
CHEMBL77966
Compound Name RETUSIN
ChEMBL Synonyms NSC-61837
Max Phase 0
Trade Names
Molecular Formula C19H18O7

Additional synonyms for CHEMBL77966 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(Oc2cc(OC)cc(O)c2C1=O)c3ccc(OC)c(OC)c3
Standard InChI InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4) ...
Download InChI
Standard InChI Key HHGPYJLEJGNWJA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL77966

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
358.3 358.1053 2.53 5 83.45 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.14 - 3.54 2.26 2 26 0.88

Structural Alerts

There are 4 structural alerts for CHEMBL77966. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HHGPYJLEJGNWJA-UHFFFAOYSA-N
PubChem SID: 109203

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL77966



ACToR 1245-15-4
BindingDB 50338974
Brenda 71568
eMolecules 732787
FDA SRS M8591903SD
IBM Patent System EE7E39901433B9C132EEBABB3EAC9D55
LipidMaps LMPK12112770
Mcule MCULE-6610076111
Nikkaji J146.440J
PubChem 5352005
PubChem: Thomson Pharma 14803304
SureChEMBL SCHEMBL1421755
ZINC ZINC000005733766

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