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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL363324
CHEMBL363324
Compound Name HERKINORIN
ChEMBL Synonyms Herkinorin
Max Phase 0
Trade Names
Molecular Formula C28H30O8

Additional synonyms for CHEMBL363324 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]3[C@@]1(C)CC[C ...
Download SMILES
Standard InChI InChI=1S/C28H30O8/c1-27-11-9-18-26(32)36-21(17-10-12-34-15-1 ...
Download InChI
Standard InChI Key PYDQMXRFUVDCHC-XAGHGKQISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL363324

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
494.5 494.1941 4.29 4 109.11 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.71 3.71 2 36 0.46

Structural Alerts

There are 3 structural alerts for CHEMBL363324. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PYDQMXRFUVDCHC-XAGHGKQISA-N
Wikipedia Herkinorin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL363324



BindingDB 50170678
eMolecules 17272754
EPA CompTox Dashboard DTXSID30235444
IBM Patent System F3171A7516BCD63971BDD657974B8396
MolPort MolPort-003-983-869
Nikkaji J3.329.287B
PubChem 11431898
PubChem: Thomson Pharma 16529305
SureChEMBL SCHEMBL3540059
ZINC ZINC000028461930

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