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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL608410
CHEMBL608410
Compound Name PINOBAKSIN
ChEMBL Synonyms Pinobaksin | (2R,3R)-Pinobanksin
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

Structural Alerts

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

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

Compound Cross References

ChemSpider ChemSpider:SUYJZKRQHBQNCA-LSDHHAIUSA-N
Wikipedia Pinobanksin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL608410



ACToR 548-82-3
BindinDB 50304071
ChEBI 28103
eMolecules 10142901
IBM Patent System 9C723360AB44804303DD27A134ED6A06
IBM Patents EP1778850A2 US20080213198 WO2005047423A1 US20100129304 WO2009067095A1 US7807422 EP1399119A2 WO2002098830A1 EP1575689A2 EP1395539B1 US6583118 WO2002047615A2 US7790928 EP0719554A1 US7763282 EP1682631A1 EP0742012A2 US5591771 US20040199032 EP1602354A1 EP1604647A1 US20060018867 EP1776161A1 US5650433 US20040126437 EP1395539A1 EP1682631B1 EP1602354B1 US20080262080 WO2008100977A2 US20090239272 US20040057908 WO2005102266A1 WO2004050063A1 WO2008033466A2 EP1572155B1 EP1771087A1 EP2219600A1 WO2002051516A2 US20100009970 US20060013891 US20060116333 EP1535514A1 EP1572155A1 US20090170929 EP1604647B1 WO2006010117A2 US20060165636 US20060019334 US7338791 US20080124414 WO1996010408A1 WO2005120250A1 US20080161324 US20080292715
KEGG Ligand C09826
Nikkaji J257.661I
PubChem 73202
PubChem: Thomson Pharma 134959580
SureChEMBL SCHEMBL1045054
ZINC ZINC14806381

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