5-epi-Nakijiquinone T
AlkaPlorer ID: AK123276
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-(1H-indol-3-yl)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=CNC5=CC=CC=C45)C3=O)[C@@H](C)CC[C@@]12C
InChI: InChI=1S/C31H38N2O3/c1-19-8-7-11-27-30(19,3)14-12-20(2)31(27,4)17-23-28(35)25(16-26(34)29(23)36)32-15-13-21-18-33-24-10-6-5-9-22(21)24/h5-6,8-10,16,18,20,27,32-33,36H,7,11-15,17H2,1-4H3/t20-,27+,30-,31+/m0/s1
InChIKey: KMDGCQCDKFMKAD-WORHRAFRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia metachromia | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 486.6560000000004
TPSA？: 82.19
MolLogP？: 6.336700000000006
Number of H-Donors: 3
Number of H-Acceptors: 4
RingCount: 5
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 | 3700.0 | nM | 10.1021/np400633m |