Anabaenopeptin J
AlkaPlorer ID: AK011649
Synonym: None
IUPAC Name: (2S,3S)-2-[[(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]carbamoylamino]-3-methylpentanoic acid
Structure
SMILES: CC[C@H](C)[C@H](NC(O)=N[C@@H]1CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C(O)[C@H](C(C)C)N=C1O)C(=O)O
InChI: InChI=1S/C41H59N7O9/c1-7-25(4)34(40(55)56)47-41(57)45-30-15-11-12-22-42-36(51)32(23-28-13-9-8-10-14-28)44-35(50)26(5)48(6)39(54)31(21-18-27-16-19-29(49)20-17-27)43-38(53)33(24(2)3)46-37(30)52/h8-10,13-14,16-17,19-20,24-26,30-34,49H,7,11-12,15,18,21-23H2,1-6H3,(H,42,51)(H,43,53)(H,44,50)(H,46,52)(H,55,56)(H2,45,47,57)/t25-,26-,30+,31-,32-,33-,34-/m0/s1
InChIKey: QRBPBHIXDXCIEN-IYLLGVDMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aphanizomenon flos-aquae | Aphanizomenon | Aphanizomenonaceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 793.9630000000002
TPSA？: 252.82
MolLogP？: 5.557600000000005
Number of H-Donors: 8
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Carboxypeptidase A1 | IC50 | 0.0076 | ug.mL-1 | 10.1021/np000120k |
| Homo sapiens | Trypsin | Inhibition | nan | % | 10.1021/acs.jnatprod.2c00382 |