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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL488513
CHEMBL488513
Compound Name MONOCERIN
ChEMBL Synonyms Monocerin
Max Phase 0
Trade Names
Molecular Formula C16H20O6

Additional synonyms for CHEMBL488513 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1
Standard InChI InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3) ...
Download InChI
Standard InChI Key VAYQNUBOZLPGDH-OLXJLDBKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL488513

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
308.3 308.126 2.58 4 74.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.36 - 4.71 4.7 1 22 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL488513. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VAYQNUBOZLPGDH-OLXJLDBKSA-N
Wikipedia Monocerin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL488513



ACToR 30270-60-1
BindingDB 50335899
ChEBI 70148
eMolecules 10143019
EPA CompTox Dashboard DTXSID70184361
FDA SRS G7C424U3DJ
KEGG Ligand C09953
Mcule MCULE-2777004607
Metabolights MTBLC70148
Nikkaji J435.271H
PubChem 92267
PubChem: Thomson Pharma 17499304 16061384
ZINC ZINC000004098447

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