Kempopeptin A
AlkaPlorer ID: AK047449
Synonym: None
IUPAC Name: (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Structure
SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC2=CC=CC=C2)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@@H](C)O
InChI: InChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29-,34+,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1
InChIKey: NGRWMTIDCSTQOO-XADDPKOHSA-N
Reference
PubChem CID: 25112524
LOTUS: LTS0130169
SuperNatural Ⅲ: SN0245050-01
NPASS: NPC137627
{NPAtlas: NPA008151
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Lyngbya | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 991.153
TPSA？: 293.42
MolLogP？: -0.223099999999984
Number of H-Donors: 8
Number of H-Acceptors: 13
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Sus scrofa | Pancreatic elastase | IC50 | 2600.0 | nM | 10.1021/np8002172 |
| None | Unchecked | IC50 | 320.0 | nM | 10.1021/np8002172 |
| None | Unchecked | IC50 | 67000.0 | nM | 10.1021/np8002172 |