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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL77552
CHEMBL77552
Compound Name CENTAUREIDIN
ChEMBL Synonyms NSC-106969
Max Phase 0
Trade Names
Molecular Formula C18H16O8

Additional synonyms for CHEMBL77552 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)c(O)c3
Standard InChI InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22) ...
Download InChI
Standard InChI Key BZXULYMZYPRZOG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL77552

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
360.3 360.0845 2.6 4 118.59 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.29 - 1.58 .12 3 26 0.65

Structural Alerts

There are 5 structural alerts for CHEMBL77552. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BZXULYMZYPRZOG-UHFFFAOYSA-N
PubChem SID: 92763963

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL77552



ACToR 17313-52-9
BindingDB 50064891
ChEBI 69356
EPA CompTox Dashboard DTXSID50169530
FDA SRS 548R7290J9
Human Metabolome Database HMDB0130255
IBM Patent System B37F760D078490E8140FBEF516650F08
LipidMaps LMPK12113000
Mcule MCULE-7507998415
Metabolights MTBLC69356
MolPort MolPort-023-274-268
Nikkaji J94.547A
PubChem 5315773
PubChem: Drugs of the Future 12015225
PubChem: Thomson Pharma 16831537
SureChEMBL SCHEMBL9953
ZINC ZINC000003871987

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