7α-NHEt-ginkgolide B   Click here for help

GtoPdb Ligand ID: 1844

Abbreviated name: 7α-NHEt-GB
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 3
Topological polar surface area 160.85
Molecular weight 467.18
XLogP -0.35
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCNC1C(C(C)(C)C)C23C45C1OC(=O)C5(OC2OC(=O)C3O)C1(C(C4O)OC(=O)C1C)O
Isomeric SMILES CCN[C@H]1C(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/C22H29NO10/c1-6-23-8-9(18(3,4)5)19-11(25)15(27)32-17(19)33-22-16(28)31-12(8)20(19,22)10(24)13-21(22,29)7(2)14(26)30-13/h7-13,17,23-25,29H,6H2,1-5H3/t7?,8-,9?,10?,11-,12?,13-,17?,19?,20?,21+,22-/m0/s1
InChI Key UIERCQIWSNGSNJ-YUTHRBKVSA-N
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Compound class Natural product or derivative
Database Links Click here for help
GtoPdb PubChem SID 135652656
PubChem CID 73755018
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