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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL459016
CHEMBL459016
Compound Name GENIPIN
ChEMBL Synonyms Genipin
Max Phase 0
Trade Names
Molecular Formula C11H14O5

Additional synonyms for CHEMBL459016 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO
Standard InChI InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8) ...
Download InChI
Standard InChI Key AZKVWQKMDGGDSV-BCMRRPTOSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL459016

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
226.2 226.0841 -0.32 3 75.98 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.07 - .01 .01 0 16 0.51

Structural Alerts

There are 4 structural alerts for CHEMBL459016. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AZKVWQKMDGGDSV-BCMRRPTOSA-N
PubChem SID: 90341485
Wikipedia Genipin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL459016



ACToR 6902-77-8
ChEBI 5298
eMolecules 6856863
FDA SRS A3V2NE52YG
IBM Patent System 1F2E1C68363084746B68A6386394C5AF
KEGG Ligand C09780
Mcule MCULE-3971927743
MolPort MolPort-009-684-194
Nikkaji J14.581E
PubChem 442424
PubChem: Thomson Pharma 15763561 15093183
Selleck genipin
SureChEMBL SCHEMBL34249
ZINC ZINC000001681500

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