7α-NH2-ginkgolide B   Click here for help

GtoPdb Ligand ID: 1843

Abbreviated name: 7α-NH2-GB
Compound class: Natural product
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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 1
Topological polar surface area 174.84
Molecular weight 439.15
XLogP -1.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C1OC2C(C1C)(O)C13C4(C2O)C(OC3=O)C(C(C24C(O1)OC(=O)C2O)C(C)(C)C)N
Isomeric SMILES O=C1O[C@@H]2[C@@](C1C)(O)[C@]13C4(C2O)C(OC3=O)[C@H](C(C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)N
InChI InChI=1S/C20H25NO10/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,22-23,27H,21H2,1-4H3/t5?,6-,7?,8?,9-,10?,11-,15?,17?,18?,19+,20-/m0/s1
InChI Key OONDPNQTNMFTRA-AQPRMESZSA-N
Classification Click here for help
Compound class Natural product
Database Links Click here for help
Specialist databases
GPCRdb Ligand 7alpha-NH2-ginkgolide B
Other databases
GtoPdb PubChem SID 135652658
PubChem CID 73755017
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UniChem Connectivity Search for chemical match using the InChIKey OONDPNQTNMFTRA-AQPRMESZSA-N