Purealin
AlkaPlorer ID: AK002623
Synonym: None
IUPAC Name: (5R,6S)-N-[3-[4-[(2Z)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]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([C@H]([C@@]2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)C/C(=N/O)/C(=O)NCCC4=CN=C(N4)N)Br)C=C1Br)O)Br
InChI: InChI=1S/C27H29Br4N7O7/c1-43-22-17(30)10-27(23(39)20(22)31)11-19(38-45-27)25(41)33-4-2-6-44-21-15(28)7-13(8-16(21)29)9-18(37-42)24(40)34-5-3-14-12-35-26(32)36-14/h7-8,10,12,23,39,42H,2-6,9,11H2,1H3,(H,33,41)(H,34,40)(H3,32,35,36)/b37-18-/t23-,27+/m1/s1
InChIKey: FFJLRVBPVWKFTA-BAPZPQAKSA-N
Reference
Purealidins J-R, New Bromotyrosine Alkaloids from the Okinawan Marine Sponge Psammaplysilla purea.
PubChem CID: 6419303
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pseudoceratina verrucosa | Pseudoceratina | Pseudoceratinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 883.1869999999999
TPSA？: 205.77
MolLogP？: 3.5549000000000004
Number of H-Donors: 6
Number of H-Acceptors: 11
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 2008 | GI50 | 50000.0 | nM | 10.1021/jm051030l |
| Homo sapiens | HT-29 | GI50 | 50000.0 | nM | 10.1021/jm051030l |
| Homo sapiens | MDA-MB-231 | GI50 | 50000.0 | nM | 10.1021/jm051030l |
| Homo sapiens | PC-3 | GI50 | 50000.0 | nM | 10.1021/jm051030l |
| Mus musculus | L1210 | GI50 | 3200.0 | nM | 10.1021/jm051030l |
| Rattus norvegicus | Dynein heavy chain | IC50 | 35000.0 | nM | 10.1021/jm051030l |