7α-N3-ginkgolide B   Click here for help

GtoPdb Ligand ID: 1842

Abbreviated name: 7α-N3-GB
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 161.18
Molecular weight 465.14
XLogP -0.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES [N-]=[N]=NC1C(C(C)(C)C)C23C45C1OC(=O)C5(OC2OC(=O)C3O)C1(C(C4O)OC(=O)C1C)O
Isomeric SMILES [N-]=[N]=N[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/C20H23N3O10/c1-5-12(26)30-11-8(24)18-10-6(22-23-21)7(16(2,3)4)17(18)9(25)13(27)32-15(17)33-20(18,14(28)31-10)19(5,11)29/h5-11,15,24-25,29H,1-4H3/q-1/t5?,6-,7?,8?,9-,10?,11-,15?,17?,18?,19+,20-/m0/s1
InChI Key QHUUTLYBXWTSBQ-AQPRMESZSA-N
Classification Click here for help
Compound class Natural product or derivative
Database Links Click here for help
GtoPdb PubChem SID 135652659
PubChem CID 73755016
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