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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL422517
CHEMBL422517
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H30O7

Additional synonyms for CHEMBL422517 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=C)C(=O)OC[C@]12CCC(=C[C@H]1OC3[C@H](O)[C@@H](OC(=O)C(=C) ...
Download SMILES
Standard InChI InChI=1S/C23H30O7/c1-12(2)19(25)27-10-22-8-7-14(5)9-15(22)29 ...
Download InChI
Standard InChI Key FRKZQPJMWAPFKK-PUPXPOCBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL422517

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
418.5 418.1992 2.24 5 94.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.06 - 3.04 3.04 0 30 0.32

Structural Alerts

There are 17 structural alerts for CHEMBL422517. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FRKZQPJMWAPFKK-PUPXPOCBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL422517



PubChem 44370282

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