7α-NHMe-ginkgolide B   Click here for help

GtoPdb Ligand ID: 1845

Abbreviated name: 7α-NHMe-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 2
Topological polar surface area 160.85
Molecular weight 453.16
XLogP -0.77
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CNC1C2OC(=O)C34C2(C2(C1C(C)(C)C)C(O3)OC(=O)C2O)C(O)C1C4(O)C(C(=O)O1)C
Isomeric SMILES CN[C@@H]1C2OC(=O)[C@@]34C2(C2(C1C(C)(C)C)C(O3)OC(=O)[C@@H]2O)C(O)[C@H]1[C@]4(O)C(C(=O)O1)C
InChI InChI=1S/C21H27NO10/c1-6-13(25)29-12-9(23)19-11-7(22-5)8(17(2,3)4)18(19)10(24)14(26)31-16(18)32-21(19,15(27)30-11)20(6,12)28/h6-12,16,22-24,28H,1-5H3/t6?,7-,8?,9?,10-,11?,12-,16?,18?,19?,20+,21-/m0/s1
InChI Key IFVRBXXBLQUPAA-WOBCBQRJSA-N
Classification Click here for help
Compound class Natural product or derivative
Database Links Click here for help
GtoPdb PubChem SID 135652657
PubChem CID 73755019
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