5-epi-Nakijiquinone S
AlkaPlorer ID: AK106507
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-[2-(4-hydroxyphenyl)ethylamino]cyclohexa-3,5-diene-1,2-dione
Structure
SMILES: CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC4=CC=C(O)C=C4)C3=O)[C@@H](C)CC[C@@]12C
InChI: InChI=1S/C29H37NO4/c1-18-6-5-7-25-28(18,3)14-12-19(2)29(25,4)17-22-26(33)23(16-24(32)27(22)34)30-15-13-20-8-10-21(31)11-9-20/h6,8-11,16,19,25,30-31,34H,5,7,12-15,17H2,1-4H3/t19-,25+,28-,29+/m0/s1
InChIKey: UVYIMIFWRIPFRV-BJYPFNDOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia metachromia | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 463.61800000000034
TPSA？: 86.63
MolLogP？: 5.561000000000005
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 4
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 | 1700.0 | nM | 10.1021/np400633m |