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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL608410
CHEMBL608410
Compound Name PINOBAKSIN
ChEMBL Synonyms (2R,3R)-Pinobanksin | Pinobaksin
Max Phase 0
Trade Names
Molecular Formula C15H12O5

Additional synonyms for CHEMBL608410 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccccc3
Standard InChI InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12) ...
Download InChI
Standard InChI Key SUYJZKRQHBQNCA-LSDHHAIUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL608410

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
272.3 272.0685 1.96 1 86.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.4 - 3.46 2.97 2 20 0.74

Structural Alerts

There are 3 structural alerts for CHEMBL608410. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SUYJZKRQHBQNCA-LSDHHAIUSA-N
Wikipedia Pinobanksin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL608410



ACToR 548-82-3
BindingDB 50304071
Brenda 32796
ChEBI 28103
eMolecules 10142901
EPA CompTox Dashboard DTXSID10203287
IBM Patent System 9C723360AB44804303DD27A134ED6A06
KEGG Ligand C09826
Metabolights MTBLC28103
MolPort MolPort-001-741-626
Nikkaji J257.661I
PubChem 73202
PubChem: Thomson Pharma 134959580
SureChEMBL SCHEMBL1045054
ZINC ZINC000014806381

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