Anabaenopeptin 679
AlkaPlorer ID: AK324159
Synonym: None
IUPAC Name: [(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]urea
Structure
SMILES: CC(C)[C@@H]1NC(=O)[C@H](NC(N)=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/C35H49N7O7/c1-21(2)29-33(47)38-27(18-15-23-13-16-25(43)17-14-23)34(48)42(4)22(3)30(44)39-28(20-24-10-6-5-7-11-24)31(45)37-19-9-8-12-26(32(46)41-29)40-35(36)49/h5-7,10-11,13-14,16-17,21-22,26-29,43H,8-9,12,15,18-20H2,1-4H3,(H,37,45)(H,38,47)(H,39,44)(H,41,46)(H3,36,40,49)/t22-,26+,27-,28-,29-/m0/s1
InChIKey: SWEIFQQRNGTQHC-HIGLYJDASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Roger | Coccinellidae | Coleoptera | Insecta | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 679.8190000000001
TPSA？: 212.06
MolLogP？: 0.8618000000000077
Number of H-Donors: 7
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Carboxypeptidase A1 | IC50 | 6740.0 | nM | 10.1016/j.bmcl.2016.09.008 |