ginkgolide J   Click here for help

GtoPdb Ligand ID: 1864

Comment: There is some ambiguity online as to the exact structure and stereochemistry of ginkgolide J. Our structure matches that represented in the PubChem entry linked to above, but PubChem also lists activity data for several other entries. ChEMBL represents the compound with the entry CHEMBL374004.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 148.82
Molecular weight 424.14
XLogP -0.07
No. Lipinski's rules broken 0
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Canonical SMILES O=C1OC2C(C1C)(O)C13C4(C2)C(OC3=O)C(C(C24C(O1)OC(=O)C2O)C(C)(C)C)O
Isomeric SMILES O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)[C@@H]([C@H](C24[C@H](O1)OC(=O)C2O)C(C)(C)C)O
InChI InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10?,11-,15+,17?,18?,19-,20-/m1/s1
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand ginkgolide J
Other databases
CAS Registry No. 107438-79-9 (source: Scifinder)
GtoPdb PubChem SID 135652688
PubChem CID 441296
Search Google for chemical match using the InChIKey LMEHVEUFNRJAAV-MHIVRBJNSA-N
Search Google for chemicals with the same backbone LMEHVEUFNRJAAV
UniChem Compound Search for chemical match using the InChIKey LMEHVEUFNRJAAV-MHIVRBJNSA-N
UniChem Connectivity Search for chemical match using the InChIKey LMEHVEUFNRJAAV-MHIVRBJNSA-N