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]
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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
TTD ID: D04ZCZ

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.