Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA008751
PROPERTIES
| NPAID | NPA008751 |
|---|---|
| CLUSTER ID | 2367 |
| NODE ID | 1864 |
| NAME | 14-deoxy-oxacylododecindione |
| FORMULA | C18H21ClO5 |
| MOLECULAR WEIGHT (Da) | 352.8140 |
| ACCURATE MASS (Da) | 352.1078 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Exserohilum |
| ORIGIN SPECIES | rostratum |
| InChIKey | SQFBFKKGAWCQAU-XHHWIUDKSA-N |
| InChI | InChI=1S/C18H21ClO5/c1-9-5-4-6-10(2)18(23)16-12(7-15(22)24-11(9)3)17(19)14(21)8-13(16)20/h6,8-9,11,20-21H,4-5,7H2,1-3H3/b10-6+/t9-,11+/m0/s1 |
| SMILES | C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)CC2=C(C1=O)C(O)=CC(O)=C2Cl |
ORIGINAL ISOLATION REFERENCE
| CITATION | Richter, Julia; Sandjo, Louis P.; Liermann, Johannes C.; Opatz, Till; Erkel, Gerhard 4-Dechloro-14-deoxy-oxacyclododecindione and 14-deoxy-oxacylododecindione, two inhibitors of inducible connective tissue growth factor expression from the imperfect fungus Exserohilum rostratum Bioorganic and Medicinal Chemistry 2015 23 (3) 556-563. | ||
|---|---|---|---|
| DOI | 10.1016/j.bmc.2014.12.004 | PMID | 25537529 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC1CC/C=C(/C(=O)C2=C(CC(=O)OC1C)C(=C(C=C2O)O)Cl)\C | Richter, Julia; Sandjo, Louis P.; Liermann, Johannes C.; Opatz, Till; Erkel, Gerhard 4-Dechloro-14-deoxy-oxacyclododecindione and 14-deoxy-oxacylododecindione, two inhibitors of inducible connective tissue growth factor expression from the imperfect fungus Exserohilum rostratum Bioorganic and Medicinal Chemistry 2015 23 (3) 556-563. DOI: 10.1016/j.bmc.2014.12.004 PMID: 25537529 | ||
| 2 | C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)CC2=C(C1=O)C(O)=CC(O)=C2Cl | Tauber, Johannes; Rohr, Markus; Walter, Thorsten; Schollmeyer, Dieter; Rahn-Hotze, Karin; Erkel, Gerhard; Opatz, Till A surprising switch in absolute configuration of anti-inflammatory macrolactones. Organic & Biomolecular Chemistry 2016 14 (15) 3695-8. DOI: 10.1039/c6ob00430j PMID: 27035902 | ||
