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| Ligand ID | M0O |
| InChI | InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23+,25+,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,52-,53+,54-/m0/s1 |
| InChIKey | XJIPREFALCDWRQ-QJBLTWLVSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)CO)O)O)O)C)O)C)C | | CACTVS 3.385 | C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH](CC[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)C7(C)C)[C]6(C)[CH](O)C[C]45C | | CACTVS 3.385 | C[C@@H](CC[C@@H](O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)O)[C@H]4CC[C@@]5(C)[C@@H]6CC=C7[C@@H](CC[C@H](O[C@@H]8O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C7(C)C)[C@]6(C)[C@@H](O)C[C@]45C | | OpenEye OEToolkits 2.0.7 | CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C |
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| Formula | C54 H92 O24 |
| Name | (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17R)-3-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8hjk Chain A Residue 502
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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