7α-OCOCH2Ph-ginkgolide B   Click here for help

GtoPdb Ligand ID: 1847

Abbreviated name: 7α-OCOCH2Ph-GB
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 175.12
Molecular weight 558.17
XLogP 1.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(OC1C(C(C)(C)C)C23C45C1OC(=O)C5(OC2OC(=O)C3O)C1(C(C4O)OC(=O)C1C)O)Cc1ccccc1
Isomeric SMILES O=C(O[C@H]1C(C(C)(C)C)C23C45C1OC(=O)[C@@]5(OC2OC(=O)[C@@H]3O)[C@@]1([C@H](C4O)OC(=O)C1C)O)Cc1ccccc1
InChI InChI=1S/C28H30O12/c1-11-20(32)37-19-16(30)26-18-14(36-13(29)10-12-8-6-5-7-9-12)15(24(2,3)4)25(26)17(31)21(33)39-23(25)40-28(26,22(34)38-18)27(11,19)35/h5-9,11,14-19,23,30-31,35H,10H2,1-4H3/t11?,14-,15?,16?,17-,18?,19-,23?,25?,26?,27+,28-/m0/s1
InChI Key IYWGNBBAQNQGIC-MAVMKJRYSA-N
Classification Click here for help
Compound class Natural product or derivative
Database Links Click here for help
GtoPdb PubChem SID 135652661
PubChem CID 73755021
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