10-OBn-ginkgolide B   Click here for help

GtoPdb Ligand ID: 1836

Abbreviated name: 10-OBn-GB
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 137.82
Molecular weight 514.18
XLogP 1.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1OC2C3(C1OCc1ccccc1)C(CC1C43C(O2)(C(=O)O1)C1(C(C4O)OC(=O)C1C)O)C(C)(C)C
Isomeric SMILES O=C1OC2C3([C@H]1OCc1ccccc1)C(CC1C43[C@@](O2)(C(=O)O1)[C@@]1([C@H](C4O)OC(=O)C1C)O)C(C)(C)C
InChI InChI=1S/C27H30O10/c1-12-19(29)35-17-16(28)25-15-10-14(23(2,3)4)24(25)18(33-11-13-8-6-5-7-9-13)20(30)36-22(24)37-27(25,21(31)34-15)26(12,17)32/h5-9,12,14-18,22,28,32H,10-11H2,1-4H3/t12?,14?,15?,16?,17-,18-,22?,24?,25?,26+,27-/m0/s1
InChI Key PHJOWQWLQBFEEM-ZTPSGWAGSA-N
Classification Click here for help
Compound class Natural product or derivative
Database Links Click here for help
GtoPdb PubChem SID 135652652
PubChem CID 73755011
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