somocystinamide A
AlkaPlorer ID: AK002028
Synonym: '', 'Somocystinamide A', '27-30'
IUPAC Name: (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-13-[methyl-[(1E)-penta-1,4-dienyl]amino]-13-oxotridec-3-enyl]disulfanyl]-N-methyl-N-[(1E)-penta-1,4-dienyl]tridec-10-enamide
Structure
SMILES: C=CC/C=C/N(C)C(=O)CCCCCCCC/C=C/[C@H](CSSC[C@@H](/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C)N=C(C)O)N=C(C)O
InChI: InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40-/m1/s1
InChIKey: UJORQZOJHPJQER-OVAGAFHPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lyngbya majuscula | Lyngbya | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 759.18
TPSA？: 105.8
MolLogP？: 11.508199999999992
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Artemia salina | Artemia salina | IC50 | 130000.0 | nM | 10.1021/acs.jnatprod.0c01317 |
| Homo sapiens | A549 | IC50 | 46.0 | nM | 10.1021/acs.jnatprod.0c01317 |
| Homo sapiens | HUVEC | IC50 | 0.0005 | nM | 10.1021/acs.jnatprod.0c01317 |
| Homo sapiens | NCI-H460 | IC50 | nan | None | 10.1021/acs.jnatprod.0c01317 |
| Mus musculus | N2a | IC50 | 1.4 | ug.mL-1 | 10.1016/j.ejmech.2020.112473 |