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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL569713
CHEMBL569713
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H21NO4

Additional synonyms for CHEMBL569713 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccc ...
Download SMILES
Standard InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-1 ...
Download InChI
Standard InChI Key STECJAGHUSJQJN-FWXGHANASA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL569713

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
303.4 303.1471 0.92 4 62.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.01 .69 -.01 1 22 0.66

Structural Alerts

There are 8 structural alerts for CHEMBL569713. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:STECJAGHUSJQJN-FWXGHANASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL569713



ACToR 51-34-3
Brenda 5612
ChEBI 16794
DrugBank DB00747
EPA CompTox Dashboard DTXSID6023573
FDA SRS DL48G20X8X
Guide to Pharmacology 330
Human Metabolome Database HMDB0003573
IBM Patent System 5700537785397A4E60D4C9B41C7474A7
LINCS LSM-46039
Metabolights MTBLC16794
MolPort MolPort-005-938-576
PubChem: Thomson Pharma 152161014 16821414
Rhea 16794
SureChEMBL SCHEMBL16226
ZINC ZINC000100037020

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