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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL252915
CHEMBL252915
Compound Name SESAMIN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H18O6

Additional synonyms for CHEMBL252915 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1Oc2ccc(cc2O1)[C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c5ccc6OCOc6c5
Standard InChI InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20 ...
Download InChI
Standard InChI Key PEYUIKBAABKQKQ-AFHBHXEDSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL252915

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
354.4 354.1103 2.24 2 55.38 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.06 4.06 2 26 0.82

Structural Alerts

There are no structural alerts for CHEMBL252915

Compound Cross References

ChemSpider ChemSpider:PEYUIKBAABKQKQ-AFHBHXEDSA-N
PubChem SID: 26725255
Wikipedia Sesamin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL252915



Brenda 15408
ChEBI 66470
eMolecules 594529 29548214
EPA CompTox Dashboard DTXSID80231219
FDA SRS S7946O4P76
IBM Patent System D7AD689CD4DC304F89CD9755B4D02DA5
KEGG Ligand C10882
Mcule MCULE-9478169417
Metabolights MTBLC66470
MolPort MolPort-001-740-215
Nikkaji J9.612A
PubChem 72307
PubChem: Thomson Pharma 14925588 16940975
Rhea 66470
Selleck Sesamin(Fagarol)
SureChEMBL SCHEMBL94517
ZINC ZINC000001668768

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