ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL165180
CHEMBL165180
Compound Name PACHYPODOL
ChEMBL Synonyms NSC-168805
Max Phase 0
Trade Names
Molecular Formula C18H16O7

Additional synonyms for CHEMBL165180 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(Oc2cc(OC)cc(O)c2C1=O)c3ccc(O)c(OC)c3
Standard InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3) ...
Download InChI
Standard InChI Key KQFUXLQBMQGNRT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL165180

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 2.9 4 98.36 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
6.14 - 3.6 2.33 3 25 0.75

Structural Alerts

There are 4 structural alerts for CHEMBL165180. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KQFUXLQBMQGNRT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL165180



ACToR 33708-72-4
BindingDB 50339157
ChEBI 70007
eMolecules 36000933
EPA CompTox Dashboard DTXSID80187388
FDA SRS 8AG6B2DMP5
IBM Patent System 7A398EAC4AB7CC8DF8A3BC1E46A4F53E
KEGG Ligand C10117
LipidMaps LMPK12112754
Mcule MCULE-1328222272
Metabolights MTBLC70007
MolPort MolPort-019-936-991
Nikkaji J23.593H
PubChem 5281677
PubChem: Thomson Pharma 15001647
SureChEMBL SCHEMBL39280
ZINC ZINC000005998752

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