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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL508494
CHEMBL508494
Compound Name DAPHNORETIN
ChEMBL Synonyms NSC-291852
Max Phase 0
Trade Names
Molecular Formula C19H12O7

Additional synonyms for CHEMBL508494 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2C=C(Oc3ccc4C=CC(=O)Oc4c3)C(=O)Oc2cc1O
Standard InChI InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16) ...
Download InChI
Standard InChI Key JRHMMVBOTXEHGJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL508494

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
352.3 352.0583 3.41 3 99.11 NEUTRAL


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
7.53 - 3.07 2.82 4 26 0.56

Structural Alerts

There are 8 structural alerts for CHEMBL508494. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JRHMMVBOTXEHGJ-UHFFFAOYSA-N
PubChem SID: 11113189 SID: 124882936 SID: 17413704 SID: 24840666 SID: 26754160

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL508494



ACToR 2034-69-7
BindingDB 50241949
Brenda 56376
ChEBI 4324
eMolecules 4837788
EPA CompTox Dashboard DTXSID00174250
FDA SRS 1A7Q3KY3LH
IBM Patent System 74715572606671A3EFDCD2B82D248750
KEGG Ligand C09216
Mcule MCULE-9653901495
Metabolights MTBLC4324
MolPort MolPort-002-532-429
Nikkaji J419.756I
PubChem 5281406
PubChem: Thomson Pharma 15373806
SureChEMBL SCHEMBL13784417
ZINC ZINC000000689683

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