[(1R,2S,19R,20S,22R)-36-[5-[[(1R,2S,19R,20S,22R)-7,8,9,13,14,15,28,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl] 3,4,5-trihydroxybenzoate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2368573 | |
| PubChem: | 73354402 | |
| IUPAC: | [(1R,2S,19R,20S,22R)-36-[5-[[(1R,2S,19R,20S,22R)-7,8,9,13,14,15,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-69-68(130-77(118)21-10-31(91)50(98)57(105)39(21)40-22(78(119)131-69)11-32(92)51(99)58(40)106)65-35(126-81)13-123-74(115)19-8-29(89)52(100)59(107)41(19)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-70-67(129-75(116)17-6-27(87)47(95)54(102)36(17)16-5-26(86)53(101)60(108)42(16)79(120)132-70)64-34(125-82)12-122-73(114)18-7-28(88)48(96)55(103)37(18)38-20(76(117)127-64)9-30(90)49(97)56(38)104/h1-11,34-35,64-65,67-70,81-111H,12-13H2/t34-,35-,64-,65-,67+,68+,69-,70-,81+,82+/m1/s1 | |
| Standard InChI Key: | PAURBGYTYAPASF-UTIVGCTBSA-N | |
| SMILES: | Oc1cc(cc(c1O)Oc1c(O)c(O)c(c2c1C(=O)O[C@@H]1[C@@H](COC(=O)c3c2c(O)c(c(c3)O)O)O[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1c(O)c(O)c(cc1c1c(C(=O)O2)cc(c(c1O)O)O)O)cc(O)c(c3O)O)O)O | |
Molecular propeties
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| AlogP: | -14.8376 | |
|---|---|---|
| Hydrogen bonds acceptors: | 52 | |
| Hydrogen bonds donors: | 29 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 16 | |
| Molecular Weight: | 1870.16 | |
| Topological polar surface area: | 877 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.146 | |
| Number of carbons: | 82 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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