wortmannin   Click here for help

GtoPdb Ligand ID: 6060

Synonyms: antibiotic SL-2052 | KY 12420
PDB Ligand
Compound class: Natural product
Comment: Wortmannin is extracted from Penicillium funiculosum. The compound is a specific, covalent inhibitor of phosphoinositide 3-kinases (PI3Ks).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 109.11
Molecular weight 428.15
XLogP 0.71
No. Lipinski's rules broken 0
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Canonical SMILES COCC1OC(=O)c2c3C1(C)C1=C(C(=O)c3oc2)C2C(CC1OC(=O)C)(C)C(=O)CC2
Isomeric SMILES COC[C@H]1OC(=O)c2c3[C@@]1(C)C1=C(C(=O)c3oc2)[C@H]2[C@@](C[C@H]1OC(=O)C)(C)C(=O)CC2
InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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Molecular structure representations generated using Open Babel