7α-OAc-ginkgolide B   

GtoPdb Ligand ID: 1846

Abbreviated name: 7α-OAc-GB
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 175.12
Molecular weight 482.14
XLogP -0.35
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)OC1C(C(C)(C)C)C23C45C1OC(=O)C5(OC2OC(=O)C3O)C1(C(C4O)OC(=O)C1C)O
Isomeric SMILES CC(=O)OC1C(C(C)(C)C)C23C45C1OC(=O)[C@@]5(OC2OC(=O)[C@@H]3O)[C@@]1([C@H](C4O)OC(=O)C1C)O
InChI InChI=1S/C22H26O12/c1-6-14(26)31-13-10(24)20-12-8(30-7(2)23)9(18(3,4)5)19(20)11(25)15(27)33-17(19)34-22(20,16(28)32-12)21(6,13)29/h6,8-13,17,24-25,29H,1-5H3/t6?,8?,9?,10?,11-,12?,13-,17?,19?,20?,21+,22-/m0/s1
InChI Key PTVXMWRAVPFHBG-OIYCRRHPSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
PAF receptor Mm Antagonist Antagonist 5.1 pKi - 1
pKi 5.1 [1]