Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA013433
PROPERTIES
| NPAID | NPA013433 |
|---|---|
| CLUSTER ID | 613 |
| NODE ID | 546 |
| NAME | Grassystatin C |
| FORMULA | C50H82N8O12 |
| MOLECULAR WEIGHT (Da) | 987.2500 |
| ACCURATE MASS (Da) | 986.6052 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Unknown-fungus |
| ORIGIN SPECIES | sp. |
| InChIKey | CRTPOZWNLFMWPB-YQGVOMCUSA-N |
| InChI | InChI=1S/C50H82N8O12/c1-12-31(7)43(46(65)52-28-42(62)56(9)38(26-33-18-15-14-16-19-33)49(68)58-23-17-20-37(58)50(69)70-11)55-41(61)27-39(59)34(24-29(3)4)53-45(64)36(21-22-40(51)60)57(10)48(67)35(25-30(5)6)54-47(66)44(63)32(8)13-2/h14-16,18-19,29-32,34-39,43-44,59,63H,12-13,17,20-28H2,1-11H3,(H2,51,60)(H,52,65)(H,53,64)(H,54,66)(H,55,61)/t31-,32-,34-,35-,36-,37-,38+,39-,43-,44+/m0/s1 |
| SMILES | CC[C@H](C)[C@@H](C(=O)NCC(=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](CCC(=O)N)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@@H](C)CC)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 |
