General Information of Drug (ID: DMR9WF7)

Drug Name
3,14-DIDEHYDROGINKGOLIDE A
Synonyms 3,14-didehydroginkgolide A; CHEMBL373969
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 390.4
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H22O8
IUPAC Name
(1R,3R,6R,7S,8S,10R,11S,13S)-8-tert-butyl-6-hydroxy-16-methyl-2,4,14,18-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-16-ene-5,15,19-trione
Canonical SMILES
CC1=C2[C@H](C[C@@]34[C@]25O[C@H]6[C@]3([C@@H](C[C@H]4C(=O)O5)C(C)(C)C)[C@H](C(=O)O6)O)OC1=O
InChI
InChI=1S/C20H22O8/c1-7-11-9(25-13(7)22)6-18-8-5-10(17(2,3)4)19(18)12(21)15(24)26-16(19)28-20(11,18)27-14(8)23/h8-10,12,16,21H,5-6H2,1-4H3/t8-,9-,10-,12-,16-,18-,19-,20+/m0/s1
InChIKey
KQXWWKYPPREDFP-VETRYGRWSA-N
Cross-matching ID
PubChem CID
44420886
TTD ID
D0X3TL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycine receptor (GlyR) TTZ8EM9 GLRA1_HUMAN ; GLRA2_HUMAN ; GLRA3_HUMAN ; GLRA4_HUMAN ; GLRB_HUMAN Inhibitor [1]
Strychnine-binding glycine receptor (GLRA1) TTF45NW GLRA1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Probing the pharmacophore of ginkgolides as glycine receptor antagonists. J Med Chem. 2007 Apr 5;50(7):1610-7.