7α-Cl-ginkgolide B   Click here for help

GtoPdb Ligand ID: 1840

Abbreviated name: 7α-Cl-GB
Comment: Synthetic analogue of ginkgolide B
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 148.82
Molecular weight 458.1
XLogP 0.22
No. Lipinski's rules broken 0
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)Cl
Isomeric SMILES O=C1O[C@@H]2[C@@](C1C)(O)[C@]13C4(C2O)C(OC3=O)C(C(C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)Cl
InChI InChI=1S/C20H23ClO10/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,1-4H3/t5?,6?,7?,8?,9-,10?,11-,15?,17?,18?,19+,20-/m0/s1
InChI Key GXEIWFYPUUOBJY-UUSFTXJGSA-N

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