ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487810
CHEMBL487810
Compound Name AXILLARIN
ChEMBL Synonyms Axillarin
Max Phase 0
Trade Names
Molecular Formula C17H14O8

Additional synonyms for CHEMBL487810 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(O)c(O)c3
Standard InChI InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(2 ...
Download InChI
Standard InChI Key KIGVXRGRNLQNNI-UHFFFAOYSA-N

Structural Alerts

There are 7 structural alerts for CHEMBL487810. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL487810

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
346.3 346.0689 1.84 3 125.68 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.29 - 1.49 .02 2 25 0.62

Compound Cross References

ChemSpider ChemSpider:KIGVXRGRNLQNNI-UHFFFAOYSA-N
Wikipedia Axillarin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487810



ACToR 5188-73-8
BindinDB 50242286
ChEBI 2941
IBM Patent System 2410DD8132F878027DBDEB9061475651
IBM Patents US20070166299 US20070167419 US20070031398 US20060216251 US20030105031 US20030103953 WO2004037184A2 US6753325 US20060058310 EP1505984A2 US20050239721 WO2003039452A2 US20030118536 US7410659 EP1536801A2 US20030105027 US6555573 US20060293257 US7399783 WO2008100977A2 WO2004064725A2 WO2003051287A2 US20040087516 US7435725 WO2003053336A2 US7083813 US20030103954 EP1455778A2 WO2002049575A2 EP1336602A1 US7776915 US20030138504 EP1609480A1 US20020115618 US20020165207 US20060189543 US20100272790 US20070167403 WO2009130704A1
KEGG Ligand C10021
Nikkaji J13.514C
PubChem 5281603
PubChem: Thomson Pharma 14977201
SureChEMBL SCHEMBL1155670
ZINC ZINC06483405

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