10-OBn-7α-F-gingkolide B   Click here for help

GtoPdb Ligand ID: 1835

Abbreviated name: 10-OBn-7α-F-GB
Synonyms: compound 17 [PMID: 12570381]
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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 532.17
XLogP 1.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1OC2C3(C1OCc1ccccc1)C(C(C1C43C(O2)(C(=O)O1)C1(C(C4O)OC(=O)C1C)O)F)C(C)(C)C
Isomeric SMILES O=C1OC2C3([C@H]1OCc1ccccc1)C([C@@H](C1C43[C@@](O2)(C(=O)O1)[C@@]1([C@H](C4O)OC(=O)C1C)O)F)C(C)(C)C
InChI InChI=1S/C27H29FO10/c1-11-19(30)35-17-15(29)25-16-13(28)14(23(2,3)4)24(25)18(34-10-12-8-6-5-7-9-12)20(31)37-22(24)38-27(25,21(32)36-16)26(11,17)33/h5-9,11,13-18,22,29,33H,10H2,1-4H3/t11?,13-,14?,15?,16?,17-,18-,22?,24?,25?,26+,27-/m0/s1
InChI Key LFVHCLPCEWRXME-CLNXZACASA-N
Classification Click here for help
Compound class Natural product or derivative
Synonyms Click here for help
compound 17 [PMID: 12570381]
Database Links Click here for help
GtoPdb PubChem SID 135652650
PubChem CID 73755010
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