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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1078442
CHEMBL1078442
Compound Name BERGAMOTTIN
ChEMBL Synonyms Bergomottin
Max Phase 0
Trade Names
Molecular Formula C21H22O4

Additional synonyms for CHEMBL1078442 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCC\C(=C\COc1c2C=CC(=O)Oc2cc3occc13)\C)C
Standard InChI InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22 ...
Download InChI
Standard InChI Key DBMJZOMNXBSRED-OQLLNIDSSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL1078442

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
338.4 338.1518 5.48 6 48.67 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.38 5.38 2 25 0.4

Structural Alerts

There are 8 structural alerts for CHEMBL1078442. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DBMJZOMNXBSRED-OQLLNIDSSA-N
PubChem SID: 11113264 SID: 26755468 SID: 530919
Wikipedia Bergamottin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1078442



ACToR 7380-40-7
BindingDB 50310823
Brenda 24460
ChEBI 70476
eMolecules 474779
FDA SRS JMU611YFRB
Metabolights MTBLC70476
MolPort MolPort-000-881-227
Nikkaji J15.428H
PubChem 5471349
PubChem: Thomson Pharma 14802266
SureChEMBL SCHEMBL569529
ZINC ZINC000001658570

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