Details of the Drug

General Information of Drug (ID: DMLIM7B)

Drug Name
GINKOLIDE B
Synonyms
Ginkolide B; Gingko lactone; C20H24O10; Ginkgolide B from Ginkgo biloba leaves; AK160212; Ginkgolide A, 1-hydroxy-, (1beta)-; BN 52051; SR-01000597598; lide B; 99796-69-7; AC1Q6PCU; CHEMBL266625; AC1L22W1; SCHEMBL14279903; KS-00000IWU; CTK8F0398; 1-Hydroxy-(1beta)-Ginkgolide A; MolPort-003-847-584; 9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b,11
Indication
Disease Entry ICD 11 Status REF
Sepsis 1G40-1G41 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 424.4
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C20H24O10
IUPAC Name
8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
Canonical SMILES
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O
InChI
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
InChIKey
SQOJOAFXDQDRGF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
65243
CAS Number
15291-77-7
DrugBank ID
DB06744
TTD ID
D04ZCZ
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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 [2]
Strychnine-binding glycine receptor (GLRA1) TTF45NW GLRA1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1862).
2 Probing the pharmacophore of ginkgolides as glycine receptor antagonists. J Med Chem. 2007 Apr 5;50(7):1610-7.