Aplysinamisine I
AlkaPlorer ID: AK048618
Synonym: None
IUPAC Name: (5S,6R)-N-[(Z)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NC/C=C\C1=CNC(N)=N1)=NO2
InChI: InChI=1S/C16H17Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h2-3,5,7,13,24H,4,6H2,1H3,(H,20,25)(H3,19,21,22)/b3-2-/t13-,16+/m0/s1
InChIKey: RPBHRSIJJYCYKG-PDUXPGBHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Rhododendron arboreum | Rhododendron | Ericaceae | Ericales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Aplysina cauliformis | Aplysina | Aplysinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
| Subergorgia suberosa | Subergorgia | Subergorgiidae | Malacalcyonacea | Anthozoa | Cnidaria | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 503.1510000000002
TPSA？: 134.85
MolLogP？: 1.5426
Number of H-Donors: 4
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np50096a014 |
| Homo sapiens | CCRF-CEM | IC50 | 50.0 | ug.mL-1 | 10.1021/np50096a014 |
| Homo sapiens | HCT-116 | IC50 | 10.0 | ug.mL-1 | 10.1021/np50096a014 |
| Homo sapiens | MCF7 | IC50 | 50.0 | ug.mL-1 | 10.1021/np50096a014 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Activity | nan | None | 10.1021/np50096a014 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/np50096a014 |