Details of the Drug

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]
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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

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]

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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.