Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA019774
PROPERTIES
| NPAID | NPA019774 |
|---|---|
| CLUSTER ID | 913 |
| NODE ID | 790 |
| NAME | Thiocoraline |
| FORMULA | C48H56N10O12S6 |
| MOLECULAR WEIGHT (Da) | 1157.4360 |
| ACCURATE MASS (Da) | 1156.2403 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Micromonospora |
| ORIGIN SPECIES | l-13-ACM2-092 |
| InChIKey | UPGGKUQISSWRJJ-ZRBWWFCKSA-N |
| InChI | InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+/m1/s1 |
| SMILES | CSC[C@H]1C(=O)SC[C@@H](NC(=O)C2=NC3=CC=CC=C3C=C2O)C(=O)NCC(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)C1=NC3=CC=CC=C3C=C1O)CSC(=O)[C@H](CSC)N(C)C2=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Romero, Francisco; Espliego, Fernando; Baz, Julia Perez; De Quesada, Teresa Garcida; Gravalos, Dolores; De La Calle, Fernando; Fernandez-Puentes, Jose Luis Thiocoraline, a new depsipeptide with antitumor activity produced by a marine micromonospora. I. Taxonomy, fermentation, isolation, and biological activities Journal of Antibiotics 1997 50 (9) 734-737. | ||
|---|---|---|---|
| DOI | 10.7164/antibiotics.50.734 | PMID | 9360617 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CN1C2CSSCC(C(=O)N(C(C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CSC)C)N(C(=O)CNC(=O)C(CSC(=O)C(N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C | Romero, Francisco; Espliego, Fernando; Baz, Julia Perez; De Quesada, Teresa Garcida; Gravalos, Dolores; De La Calle, Fernando; Fernandez-Puentes, Jose Luis Thiocoraline, a new depsipeptide with antitumor activity produced by a marine micromonospora. I. Taxonomy, fermentation, isolation, and biological activities Journal of Antibiotics 1997 50 (9) 734-737. DOI: 10.7164/antibiotics.50.734 PMID: 9360617 | ||
| 2 | CSC[C@H]1C(=O)SC[C@@H](NC(=O)C2=NC3=CC=CC=C3C=C2O)C(=O)NCC(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)C1=NC3=CC=CC=C3C=C1O)CSC(=O)[C@H](CSC)N(C)C2=O | Boger, D L; Ichikawa, S; Tse, W C; Hedrick, M P; Jin, Q Total syntheses of thiocoraline and BE-22179 and assessment of their DNA binding and biological properties. Journal of the American Chemical Society 2001 123 (4) 561-8. DOI: 10.1021/ja003602r PMID: 11456568 | ||
