Anabaenopeptin 908
AlkaPlorer ID: AK013964
Synonym: '', 'Anabaenopeptins 908'
IUPAC Name: (2S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C(O)[C@H](C(C)C)N=C(O)[C@H](N=C(O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCN=C1O
InChI: InChI=1S/C45H68N10O10/c1-6-27(4)37-40(60)48-24-8-7-10-32(51-45(65)52-34(43(63)64)11-9-25-49-44(46)47)38(58)53-36(26(2)3)41(61)50-33(22-16-28-12-18-30(56)19-13-28)42(62)55(5)35(39(59)54-37)23-17-29-14-20-31(57)21-15-29/h12-15,18-21,26-27,32-37,56-57H,6-11,16-17,22-25H2,1-5H3,(H,48,60)(H,50,61)(H,53,58)(H,54,59)(H,63,64)(H4,46,47,49)(H2,51,52,65)/t27-,32+,33-,34-,35-,36-,37-/m0/s1
InChIKey: FPSCSFRHCCJLDN-ORCWKVIUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Planktothrix agardhii | Planktothrix | Microcoleaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 909.0989999999996
TPSA？: 334.95
MolLogP？: 4.896670000000006
Number of H-Donors: 12
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Carboxypeptidase A1 | Activity | nan | None | 10.1021/np800557m |
| Homo sapiens | Carboxypeptidase A1 | IC50 | 11000.0 | nM | 10.1016/j.bmcl.2016.09.008 |
| Homo sapiens | Carboxypeptidase A1 | IC50 | 22000.0 | nM | 10.1016/j.bmcl.2016.09.008 |
| Homo sapiens | Carboxypeptidase A1 | Inhibition | nan | % | 10.1016/j.bmcl.2016.09.008 |
| None | Unchecked | Activity | nan | None | 10.1021/np800557m |