Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA013907
PROPERTIES
| NPAID | NPA013907 |
|---|---|
| CLUSTER ID | 613 |
| NODE ID | 546 |
| NAME | Grassystatin A |
| FORMULA | C58H95N9O16 |
| MOLECULAR WEIGHT (Da) | 1174.4450 |
| ACCURATE MASS (Da) | 1173.6897 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Unknown-fungus |
| ORIGIN SPECIES | sp. |
| InChIKey | JZYWSTGTBRHGTL-BIXXXADNSA-N |
| InChI | InChI=1S/C58H95N9O16/c1-30(2)25-38(43(69)29-45(71)64-46(36(12)68)52(74)60-35(11)54(76)66(15)42(27-37-21-18-17-19-22-37)55(77)67-24-20-23-41(67)56(78)81-16)61-51(73)40(28-44(59)70)62-50(72)39(26-31(3)4)63-53(75)48(33(7)8)82-58(80)49(34(9)10)83-57(79)47(32(5)6)65(13)14/h17-19,21-22,30-36,38-43,46-49,68-69H,20,23-29H2,1-16H3,(H2,59,70)(H,60,74)(H,61,73)(H,62,72)(H,63,75)(H,64,71)/t35-,36+,38-,39-,40-,41-,42+,43-,46-,47-,48+,49-/m0/s1 |
| SMILES | C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Kwan, Jason C; Eksioglu, Erika A; Liu, Chen; Paul, Valerie J; Luesch, Hendrik Grassystatins A-C from marine cyanobacteria, potent cathepsin E inhibitors that reduce antigen presentation Journal of Medicinal Chemistry 2009 52 (18) 5732-5747. | ||
|---|---|---|---|
| DOI | 10.1021/jm9009394 | PMID | 19715320 |
SYNTHESES
| CITATION 1 | Yang S; Zhang W; Ding N; Lo J; Liu Y; Clare-Salzler MJ; Luesch H; Li Y Total synthesis of grassystatin A, a probe for cathepsin E function. Bioorganic and Medicinal Chemistry 2012 20 (15) 4774-80. DOI: 10.1016/j.bmc.2012.05.077 PMID: 22748705 | ||
|---|---|---|---|
