Aerophobin 2
AlkaPlorer ID: AK000188
Synonym: None
IUPAC Name: (5S,6R)-N-[3-(2-amino-1H-imidazol-5-yl)propyl]-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)NCCCC1=CNC(=N)N1)=NO2
InChI: InChI=1S/C16H19Br2N5O4/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/h5,7,13,24H,2-4,6H2,1H3,(H,20,25)(H3,19,21,22)/t13-,16+/m0/s1
InChIKey: ZSZRBAQVYFYMTR-XJKSGUPXSA-N
Reference
A New Bromotyrosine Alkaloid from the Caribbean Sponge Aiolochroia crassa
PubChem CID: 159038
LOTUS: LTS0079235
NPASS: NPC181086
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pseudoceratina verrucosa | Pseudoceratina | Pseudoceratinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 505.16700000000026
TPSA？: 135.57999999999998
MolLogP？: 1.2923699999999998
Number of H-Donors: 5
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | ID50 | 10.0 | ug ml-1 | 10.1021/np020275n |
| Homo sapiens | HeLa | Inhibition | 20.0 | % | 10.1021/np300648d |
| Homo sapiens | K562 | ID50 | 6.91 | ug ml-1 | 10.1021/np020275n |
| Homo sapiens | NFF | Inhibition | 25.0 | % | 10.1021/np300648d |
| Homo sapiens | PC-3 | Inhibition | 66.0 | % | 10.1021/np300648d |