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| Ligand ID | 3K5 |
| InChI | InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20-,21-,25+,26-,27+,28+,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1 |
| InChIKey | VOTNXJVGRXZYOA-XFJWYURVSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)\C=C\c3ccccc3)O[C@H]4C[C@H](CC[C@H]4[C@@]25CO5)C(=O)O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@H]6O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@H]7O | | OpenEye OEToolkits 1.9.2 | C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/c3ccccc3)[C@]4(CO4)[C@@H]5CC[C@@H](C[C@@H]5O2)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)OC(=O)C)O | | CACTVS 3.385 | C[CH]1CO[C]2(C[CH]1OC(=O)C=Cc3ccccc3)O[CH]4C[CH](CC[CH]4[C]25CO5)C(=O)O[CH]6O[CH](C)[CH](O)[CH](OC(C)=O)[CH]6O[CH]7O[CH](C)[CH](O)[CH](OC(C)=O)[CH]7O | | OpenEye OEToolkits 1.9.2 | CC1COC2(CC1OC(=O)C=Cc3ccccc3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)C)O)OC(=O)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O | | ACDLabs 12.01 | O=C(OC1C(O)C(OC(C)C1O)OC7C(OC(=O)C)C(O)C(OC7OC(=O)C6CCC5C(OC3(OCC(C(OC(=O)\C=C\c2ccccc2)C3)C)C54OC4)C6)C)C |
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| Formula | C40 H52 O17 |
| Name | 3-O-acetyl-2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosyl)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-methyl-4''-{[(2E)-3-phenylprop-2-enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-beta-D-glucopyranose;
Phyllanthoside |
| ChEMBL | CHEMBL510962 |
| DrugBank | |
| ZINC | ZINC000169362950
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| PDB chain | 4u4z Chain 5 Residue 4249
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[View ligand structure]
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