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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442813
CHEMBL442813
Compound Name MARMESIN
ChEMBL Synonyms Marmesin
Max Phase 0
Trade Names
Molecular Formula C14H14O4

Additional synonyms for CHEMBL442813 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O)[C@@H]1Cc2cc3C=CC(=O)Oc3cc2O1
Standard InChI InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7- ...
Download InChI
Standard InChI Key FWYSBEAFFPBAQU-LBPRGKRZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL442813

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
246.3 246.0892 1.87 1 59.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.21 2.21 2 18 0.78

Structural Alerts

There are 6 structural alerts for CHEMBL442813. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FWYSBEAFFPBAQU-LBPRGKRZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442813



ACToR 13849-08-6
BindingDB 50250917
Brenda 14080
ChEBI 6695
ChemicalBook CB51352107
eMolecules 2745730
FDA SRS H5D33D6K5D
KEGG Ligand C09276
LINCS LSM-2799
Mcule MCULE-3509624985 MCULE-4926964615
MolPort MolPort-002-321-244
Nikkaji J14.029E
PubChem 334704
PubChem: Thomson Pharma 16240174
Rhea 6695
SureChEMBL SCHEMBL12062107
ZINC ZINC000000051924

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