Grassystatin C
AlkaPlorer ID: AK004182
Synonym: None
IUPAC Name: methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Structure
SMILES: CC[C@H](C)[C@H](N=C(O)C[C@H](O)[C@H](CC(C)C)N=C(O)[C@H](CCC(=N)O)N(C)C(=O)[C@H](CC(C)C)N=C(O)[C@H](O)[C@@H](C)CC)C(O)=NCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC
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
InChIKey: CRTPOZWNLFMWPB-YQGVOMCUSA-N
Reference
PubChem CID: 44253975
LOTUS: LTS0007304
SuperNatural Ⅲ: SN0053839-01
NPASS: NPC2501
{NPAtlas: NPA013433
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 987.2499999999998
TPSA？: 302.13
MolLogP？: 5.590670000000013
Number of H-Donors: 8
Number of H-Acceptors: 12
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | ADAM10 | IC50 | 100000.0 | nM | 10.1021/jm9009394 |
| Homo sapiens | ADAM17 | IC50 | 28600.0 | nM | 10.1021/jm9009394 |
| Homo sapiens | ADAM9 | IC50 | 100000.0 | nM | 10.1021/jm9009394 |
| Homo sapiens | Cathepsin D | IC50 | 1620.0 | nM | 10.1021/jm9009394 |
| Homo sapiens | Cathepsin E | IC50 | 42.9 | nM | 10.1021/jm9009394 |
| None | Unchecked | Ratio IC50 | 20.0 | None | 10.1021/jm9009394 |