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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1778417
CHEMBL1778417
Compound Name PRUNASIN
ChEMBL Synonyms Prunasin
Max Phase 0
Trade Names
Molecular Formula C14H17NO6

Additional synonyms for CHEMBL1778417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H] ...
Download SMILES
Standard InChI InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)1 ...
Download InChI
Standard InChI Key ZKSZEJFBGODIJW-GMDXDWKASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1778417

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
295.3 295.1056 -0.93 4 123.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.71 - -1.25 -1.25 1 21 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL1778417. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZKSZEJFBGODIJW-GMDXDWKASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1778417



ACToR 138-53-4
Brenda 7424 10453
ChEBI 17396
FDA SRS 14W4BPM5FB
Human Metabolome Database HMDB0034934
Metabolights MTBLC17396
MolPort MolPort-006-110-517
Nikkaji J113.483C
PubChem 119033
PubChem: Thomson Pharma 14898152
Rhea 17396
SureChEMBL SCHEMBL377612
ZINC ZINC000004095477

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