Oscillamide Y
AlkaPlorer ID: AK019589
Synonym: None
IUPAC Name: (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Structure
SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)O)CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O
InChI: InChI=1S/C45H59N7O10/c1-5-27(2)38-42(58)47-35(23-18-29-14-19-32(53)20-15-29)43(59)52(4)28(3)39(55)48-36(25-30-11-7-6-8-12-30)40(56)46-24-10-9-13-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-16-21-33(54)22-17-31/h6-8,11-12,14-17,19-22,27-28,34-38,53-54H,5,9-10,13,18,23-26H2,1-4H3,(H,46,56)(H,47,58)(H,48,55)(H,51,57)(H,60,61)(H2,49,50,62)/t27-,28+,34-,35+,36+,37+,38+/m1/s1
InChIKey: KCAKUFQSCADGHZ-JNFDXLRCSA-N
Reference
Oscillamide Y, A Chymotrypsin Inhibitor from Toxic Oscillatoria Agardhii
PubChem CID: 15342746
LOTUS: LTS0145401
SuperNatural Ⅲ: SN0181530-04
NPASS: NPC223207
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Planktothrix | Microcoleaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 858.0060000000001
TPSA？: 255.6
MolLogP？: 2.284300000000005
Number of H-Donors: 9
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Carboxypeptidase A1 | IC50 | nan | None | 10.1021/jm501840b |
| Homo sapiens | Carboxypeptidase B2 isoform A | IC50 | 400.0 | nM | 10.1021/jm501840b |
| Homo sapiens | Carboxypeptidase N, catalytic subunit | IC50 | nan | None | 10.1021/jm501840b |
| Homo sapiens | Coagulation factor VII | IC50 | nan | None | 10.1021/jm501840b |
| Homo sapiens | Coagulation factor X | IC50 | nan | None | 10.1021/jm501840b |
| Homo sapiens | Coagulation factor XI | IC50 | nan | None | 10.1021/jm501840b |
| Homo sapiens | Dual specificity phosphatase Cdc25B | Activity | nan | None | 10.1021/np0005356 |
| Homo sapiens | Dual specificity protein phosphatase 3 | Activity | nan | None | 10.1021/np0005356 |
| Homo sapiens | Thrombin | IC50 | nan | None | 10.1021/jm501840b |
| None | Unchecked | Activity | nan | None | 10.1021/np0005356 |
| None | Unchecked | Activity | nan | None | 10.1021/np960108l |
| None | Unchecked | Inhibition | 9.6 | % | 10.1021/np0005356 |
| None | Unchecked | Inhibition | 11.2 | % | 10.1021/np0005356 |