Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA004733
PROPERTIES
| NPAID | NPA004733 |
|---|---|
| CLUSTER ID | 1494 |
| NODE ID | 1228 |
| NAME | Ecumicin |
| FORMULA | C83H134N14O17 |
| MOLECULAR WEIGHT (Da) | 1600.0660 |
| ACCURATE MASS (Da) | 1599.0051 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nonomuraea |
| ORIGIN SPECIES | sp. MJM5123 |
| InChIKey | NFPKVSAWAVSWGF-SVJFMMICSA-N |
| InChI | InChI=1S/C83H134N14O17/c1-29-49(18)68(96(26)80(109)62(45(10)11)87-75(104)66(47(14)15)92(21)22)76(105)90-64-51(20)114-83(112)63(46(12)13)89-74(103)65(70(99)52-34-31-30-32-35-52)91-73(102)59(42(4)5)85-72(101)56(39-53-40-84-54-36-33-37-57(113-28)58(53)54)94(24)82(111)67(48(16)17)95(25)79(108)61(44(8)9)86-71(100)55(38-41(2)3)93(23)78(107)60(43(6)7)88-77(106)69(50(19)98)97(27)81(64)110/h30-37,40-51,55-56,59-70,84,98-99H,29,38-39H2,1-28H3,(H,85,101)(H,86,100)(H,87,104)(H,88,106)(H,89,103)(H,90,105)(H,91,102)/t49-,50-,51-,55+,56+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-/m1/s1 |
| SMILES | CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C1=O)C)[C@@H](C)O)C(C)C)C)CC(C)C)C(C)C)C)C(C)C)C)CC2=CNC3=C2C(=CC=C3)OC)C(C)C)[C@@H](C4=CC=CC=C4)O)C(C)C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Gao, Wei; Kim, Jin-Yong; Chen, Shao-Nong; Cho, Sang-Hyun; Choi, Jongkeun; Jaki, Birgit U.; Jin, Ying-Yu; Lankin, David C.; Lee, Ji-Ean; Lee, Sun-Young; McAlpine, James B.; Napolitano, Jos G.; Franzblau, Scott G.; Suh, Joo-Won; Pauli, Guido F. Discovery and characterization of the tuberculosis drug lead ecumicin Organic Letters 2014 16 (23) 6044-6047. | ||
|---|---|---|---|
| DOI | 10.1021/ol5026603 | PMID | 25409285 |
SYNTHESES
| CITATION 1 | Hawkins PME; Giltrap AM; Nagalingam G; Britton WJ; Payne RJ Total Synthesis of Ecumicin. Organic Letters 2018 20 (4) 1019-1022. DOI: 10.1021/acs.orglett.7b03967 PMID: 29412668 | ||
|---|---|---|---|
