Details of the Drug

General Information of Drug (ID: DMM9GEA)

Drug Name

10-OBn-7alpha-F-gingkolide B

Synonyms

compound 17 [PMID: 12570381]

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

532.5

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C27H29FO10
IUPAC Name: (1S,6R,9S,13S,17R)-8-tert-butyl-9-fluoro-12,17-dihydroxy-16-methyl-6-phenylmethoxy-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)O[C@@H]2[C@]1([C@]34C(=O)OC5C3(C2O)C6([C@H](C(=O)OC6O4)OCC7=CC=CC=C7)C([C@@H]5F)C(C)(C)C)O
InChI: InChI=1S/C27H29FO10/c1-11-19(30)35-17-15(29)25-16-13(28)14(23(2,3)4)24(25)18(34-10-12-8-6-5-7-9-12)20(31)37-22(24)38-27(25,21(32)36-16)26(11,17)33/h5-9,11,13-18,22,29,33H,10H2,1-4H3/t11?,13-,14?,15?,16?,17-,18-,22?,24?,25?,26+,27-/m0/s1
InChIKey: LFVHCLPCEWRXME-CLNXZACASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-activating factor receptor (PTAFR)	TTQL5VC	PTAFR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Platelet-activating factor receptor (PTAFR)	DTT	PTAFR	3.53E-02	0.33	2.12

Molecular Expression Atlas (MEA)

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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: 1835).
2	Preparation of 7-substituted ginkgolide derivatives: potent platelet activating factor (PAF) receptor antagonists. J Med Chem. 2003 Feb 13;46(4):601-8.