Details of the Drug

General Information of Drug (ID: DMGAPCD)

Drug Name

7alpha-OCOCH2Ph-ginkgolide B

Synonyms

7alpha-OCOCH2Ph-ginkgolide B; 7alpha-OCOCH2Ph-GB

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)

558.5

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C28H30O12
IUPAC Name: [(1S,6R,9S,13S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecan-9-yl] 2-phenylacetate
Canonical SMILES: CC1C(=O)O[C@@H]2[C@]1([C@]34C(=O)OC5C3(C2O)C6([C@H](C(=O)OC6O4)O)C([C@@H]5OC(=O)CC7=CC=CC=C7)C(C)(C)C)O
InChI: InChI=1S/C28H30O12/c1-11-20(32)37-19-16(30)26-18-14(36-13(29)10-12-8-6-5-7-9-12)15(24(2,3)4)25(26)17(31)21(33)39-23(25)40-28(26,22(34)38-18)27(11,19)35/h5-9,11,14-19,23,30-31,35H,10H2,1-4H3/t11?,14-,15?,16?,17-,18?,19-,23?,25?,26?,27+,28-/m0/s1
InChIKey: IYWGNBBAQNQGIC-MAVMKJRYSA-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: 1847).
2	Preparation of 7-substituted ginkgolide derivatives: potent platelet activating factor (PAF) receptor antagonists. J Med Chem. 2003 Feb 13;46(4):601-8.