5-epi-Nakijiquinone Q
AlkaPlorer ID: AK033067
Synonym: None
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-(2-phenylethylamino)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=CC=C4)C3=O)[C@@H](C)CC[C@]12C
InChI: InChI=1S/C29H37NO3/c1-19-9-8-12-25-28(19,3)15-13-20(2)29(25,4)18-22-26(32)23(17-24(31)27(22)33)30-16-14-21-10-6-5-7-11-21/h5-7,9-11,17,20,25,30,33H,8,12-16,18H2,1-4H3/t20-,25+,28+,29+/m0/s1
InChIKey: ZRZRJHAYWIOCML-JEDUBMGFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia metachromia | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 447.6190000000003
TPSA？: 66.4
MolLogP？: 5.855400000000006
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 4
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 | 36000.0 | nM | 10.1016/j.bmc.2020.115968 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | Inhibition | nan | % | 10.1021/np900470e |
| None | Unchecked | Inhibition | nan | % | 10.1016/j.bmc.2020.115968 |