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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL161957
CHEMBL161957
Compound Name SANTIN
ChEMBL Synonyms Santin
Max Phase 0
Trade Names
Molecular Formula C18H16O7

Additional synonyms for CHEMBL161957 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(OC)cc3
Standard InChI InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13- ...
Download InChI
Standard InChI Key DWZAJFZEYZIHPO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL161957

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
344.3 344.0896 2.31 4 94.45 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.31 - 3.04 1.6 2 25 0.88

Structural Alerts

There are 5 structural alerts for CHEMBL161957. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DWZAJFZEYZIHPO-UHFFFAOYSA-N
PubChem SID: 26657968
Wikipedia Santin_(flavonol)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL161957



ACToR 27782-63-4
BindingDB 50240898
ChEBI 9024
EPA CompTox Dashboard DTXSID10182109
IBM Patent System 7B403AEC4EA960AE71E18CD39A8A9A7D
KEGG Ligand C10180
LipidMaps LMPK12112861
Metabolights MTBLC9024
MolPort MolPort-000-165-386
Nikkaji J374.261J
PubChem 5281695
PubChem: Thomson Pharma 16830436
SureChEMBL SCHEMBL82415

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