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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2059646
CHEMBL2059646
Compound Name SESAMOLIN
ChEMBL Synonyms Sesamolin
Max Phase 0
Trade Names
Molecular Formula C20H18O7

Additional synonyms for CHEMBL2059646 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1Oc2ccc(O[C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c5ccc6OCOc6c5)cc2O1
Standard InChI InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20 ...
Download InChI
Standard InChI Key ZZMNWJVJUKMZJY-AFHBHXEDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2059646

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
370.4 370.1053 2.88 3 64.61 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.1 3.1 2 27 0.82

Structural Alerts

There are 2 structural alerts for CHEMBL2059646. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZZMNWJVJUKMZJY-AFHBHXEDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2059646



ACToR 526-07-8
ChemicalBook CB4426264
EPA CompTox Dashboard DTXSID90878472
FDA SRS 7A90TJ149G
IBM Patent System BAD2902925741AB3E48F6F7F5A0A5C72
MolPort MolPort-020-005-858
Nikkaji J9.611C
PubChem 101746
PubChem: Thomson Pharma 123103955
SureChEMBL SCHEMBL163696
ZINC ZINC000006094187

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