ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Structural Alerts

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

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

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
eMolecules 6856863
IBM Patent System 1F2E1C68363084746B68A6386394C5AF
IBM Patents WO2009092094A2 US20030094237 WO2008016919A2 EP2179753A2 WO2006044810A2 US20050244505 US20070237827 US20080260794 US5929038 US20100158887 US20080160078 WO2008093342A2 EP1733397A2 US7449200 EP1652916A1 US20070116772 US6974862 EP2168610A2 WO2009025955A1 EP1489135A1 US20070237831 WO2009079537A1 US7452491 WO2010062734A1 US20100049246 US20090270514 WO2009056602A1 US20060193885 WO2009120969A2 WO2009007531A2 US20080286590 US20090270346 US20100167401 EP2124905A2 WO2008068531A2 WO2009049565A2 EP1701672A2 US20060020332 WO2008140703A2 US20040171127 US20060020333 US20050281748 EP1073428A1 EP1963000A1 EP2126063A2 WO2007142617A2 WO2001066835A1 US6409759 US20050107887 EP2257274A2 US20030083326 US20060025854 US20090246343 EP1844321A1 US20090004276 WO2009011849A2 EP2112968A1 US20070292472 WO2008014066A1 US7846147 US6511958 EP2190379A2 US20080111272 US5374653 EP1633212B1 EP1934288A2 US7303814 EP1652481A2 EP0316906A2 WO2009026563A2 WO2001041826A1 USRE41286 EP1835948A1 US20090232877 WO2010135418A2 US20080132923 WO2010002281A1 US20080095911 US20090291911 EP2222347A2 WO2006135843A2 US20060102486 US20020146401 US6608040 EP1337386A2 WO2009132225A2 EP1652481B1 EP2137241A1 US7780974 EP1789103B1 EP2039375A1 EP1647231A1 US20030191071 US20100021533 EP1976460A2 EP1638621A1 EP2178460A2 US5272172 US20050123582 US20060085033
KEGG Ligand C09780
MolPort MolPort-009-684-194
Nikkaji J14.581E
PubChem 442424
PubChem: Thomson Pharma 15763561 15093183
Selleck genipin
SureChEMBL SCHEMBL34249
ZINC ZINC01681500

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