ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL460031
CHEMBL460031
Compound Name GENIPOSIDIC ACID
ChEMBL Synonyms Geniposidic Acid
Max Phase 0
Trade Names
Molecular Formula C16H22O10

Additional synonyms for CHEMBL460031 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(CO)[C@@H]23)C(=O)O)[ ...
Download SMILES
Standard InChI InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)2 ...
Download InChI
Standard InChI Key ZJDOESGVOWAULF-OGJQONSISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL460031

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
374.3 374.1213 -2.29 5 166.14 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 6 1 10 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.49 - -2.38 -5.21 0 26 0.29

Structural Alerts

There are 2 structural alerts for CHEMBL460031. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZJDOESGVOWAULF-OGJQONSISA-N
Wikipedia Geniposidic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL460031



ACToR 27741-01-1
ChEBI 5301
eMolecules 6856871
EPA CompTox Dashboard DTXSID40182091
KEGG Ligand C11673
Mcule MCULE-1737897361
MolPort MolPort-005-945-863
Nikkaji J17.202B
PubChem 443354
PubChem: Thomson Pharma 14779760
Selleck geniposidic-acid
SureChEMBL SCHEMBL227010
ZINC ZINC000004102166

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