5-epi-Nakijiquinone U
AlkaPlorer ID: AK123283
Synonym: None
IUPAC Name: 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfanylpropylamino)cyclohexa-3,5-diene-1,2-dione
Structure
SMILES: CSCCCNC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)C1=O
InChI: InChI=1S/C25H37NO3S/c1-16-8-6-9-21-24(16,3)11-10-17(2)25(21,4)15-18-22(28)19(14-20(27)23(18)29)26-12-7-13-30-5/h8,14,17,21,26,29H,6-7,9-13,15H2,1-5H3/t17-,21+,24-,25+/m0/s1
InChIKey: IOUQUFVYKJOHBO-SYUMXFIHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia metachromia | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 431.64200000000034
TPSA？: 66.4
MolLogP？: 5.3658000000000055
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | ALK tyrosine kinase receptor | Inhibition | nan | % | 10.1021/np400633m |
| Homo sapiens | Focal adhesion kinase 1 | Inhibition | nan | % | 10.1021/np400633m |
| Homo sapiens | Insulin-like growth factor I receptor | Inhibition | nan | % | 10.1021/np400633m |
| Homo sapiens | Tyrosine-protein kinase SRC | Inhibition | nan | % | 10.1021/np400633m |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | Inhibition | nan | % | 10.1021/np400633m |
| Mus musculus | L5178Y | IC50 | 1800.0 | nM | 10.1021/np400633m |