nakijiquinone N
AlkaPlorer ID: AK100080
Synonym: '5-epi-Nakijiquinone N'
IUPAC Name: 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
Structure
SMILES: CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@]12C
InChI: InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h8,14,16,18,22,27,30H,7,9-13,15H2,1-6H3/t18-,22+,25+,26+/m0/s1
InChIKey: ACOQUBGHQYPJFN-DVBYZVISSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia metachromia | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 413.6020000000003
TPSA？: 66.4
MolLogP？: 5.658800000000006
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Epidermal growth factor receptor erbB1 | Inhibition | nan | % | 10.1021/np900470e |
| Homo sapiens | HeLa | IC50 | 30000.0 | nM | 10.1016/j.bmc.2020.115968 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | Inhibition | 66.0 | % | 10.1021/np900470e |
| None | Unchecked | Inhibition | nan | % | 10.1016/j.bmc.2020.115968 |