Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA000868
PROPERTIES
| NPAID | NPA000868 |
|---|---|
| CLUSTER ID | 613 |
| NODE ID | 546 |
| NAME | Grassystatin B |
| FORMULA | C59H97N9O16 |
| MOLECULAR WEIGHT (Da) | 1188.4720 |
| ACCURATE MASS (Da) | 1187.7053 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Unknown-fungus |
| ORIGIN SPECIES | sp. |
| InChIKey | ICOVQVRWYNMTQP-UXVOKYIZSA-N |
| InChI | InChI=1S/C59H97N9O16/c1-17-38(55(77)67(15)43(28-37-22-19-18-20-23-37)56(78)68-25-21-24-42(68)57(79)82-16)61-53(75)47(36(12)69)65-46(72)30-44(70)39(26-31(2)3)62-52(74)41(29-45(60)71)63-51(73)40(27-32(4)5)64-54(76)49(34(8)9)83-59(81)50(35(10)11)84-58(80)48(33(6)7)66(13)14/h18-20,22-23,31-36,38-44,47-50,69-70H,17,21,24-30H2,1-16H3,(H2,60,71)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,65,72)/t36-,38+,39+,40+,41+,42+,43-,44+,47+,48+,49-,50+/m1/s1 |
| SMILES | CC[C@@H](C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)[C@H]([C@@H](C)O)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 |
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 |
