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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461727
CHEMBL461727
Compound Name AMYGDALIN
ChEMBL Synonyms Amygdalin
Max Phase 0
Trade Names
Molecular Formula C20H27NO11

Additional synonyms for CHEMBL461727 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O ...
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Standard InChI InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26 ...
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Standard InChI Key XUCIJNAGGSZNQT-JHSLDZJXSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL461727. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL461727

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
457.4 457.1584 -2.4 7 202.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 7 2 12 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.69 - -2.24 -2.24 1 32 0.23

Compound Cross References

ChemSpider ChemSpider:XUCIJNAGGSZNQT-JHSLDZJXSA-N
PubChem SID: 85148719
Wikipedia Amygdalin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461727



ChEBI 17019
eMolecules 30485391 29548956
FDA SRS 214UUQ9N0H
IBM Patent System 93289A36CC733E7F19D225ACF8D2D537
IBM Patents US20080125378
Mcule MCULE-7746424275
MolPort MolPort-002-526-076
Nikkaji J21.549J
PubChem 656516
PubChem: Thomson Pharma 14857984 16943287
Selleck Amygdalin
SureChEMBL SCHEMBL131406
ZINC ZINC08214484

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