Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA000750
PROPERTIES
| NPAID | NPA000750 |
|---|---|
| CLUSTER ID | 535 |
| NODE ID | 477 |
| NAME | Isocomplestatin |
| FORMULA | C61H45Cl6N7O15 |
| MOLECULAR WEIGHT (Da) | 1328.7830 |
| ACCURATE MASS (Da) | 1325.1105 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Streptomyces |
| ORIGIN SPECIES | sp. (MA7234) |
| InChIKey | JJGZGELTZPACID-OTLJHNKQSA-N |
| InChI | InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1 |
| SMILES | CN1[C@@H](CC2=CC=C(C=C2)OC3=C(C4=CC(=C3)[C@H](C(=O)N[C@@H](C1=O)C5=CC(=C(C(=C5)Cl)O)Cl)NC(=O)[C@H](NC(=O)[C@@H](CC6=CNC7=C6C=CC4=C7)NC(=O)C(=O)C8=CC(=C(C(=C8)Cl)O)Cl)C9=CC(=C(C(=C9)Cl)O)Cl)O)C(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Singh; Jayasuriya; Salituro; Zink; Shafiee; Heimbuch; Silverman; Lingham; Genilloud; Teran; Vilella; Felock; Hazuda The complestatins as HIV-1 integrase inhibitors. Efficient isolation, structure elucidation, and inhibitory activities of isocomplestatin, chloropeptin I, new complestatins, A and B, and acid-hydrolysis products of chloropeptin I Journal of Natural Products 2001 64 (7) 874-882. | ||
|---|---|---|---|
| DOI | 10.1021/np000632z | PMID | 11473415 |
SYNTHESES
| CITATION 1 | Shinohara T; Deng H; Snapper ML; Hoveyda AH Isocomplestatin: total synthesis and stereochemical revision. Journal of the American Chemical Society 2005 127 (20) 7334-7336. DOI: 10.1021/ja051790l PMID: 15898781 | ||
|---|---|---|---|
