3-[(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methyl]-2-hydroxy-5-[(3-methanesulfinylpropyl)amino]cyclohexa-2,5-diene-1,4-dione
AlkaPlorer ID: AK088512
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-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione
Structure
SMILES: CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCCS(C)=O)C3=O)[C@@H](C)CC[C@]12C
InChI: InChI=1S/C25H37NO4S/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)26-12-7-13-31(5)30/h8,14,17,21,26,29H,6-7,9-13,15H2,1-5H3/t17-,21+,24+,25+,31?/m0/s1
InChIKey: GPJGNNXTWYGEKW-HBYKIKMKSA-N
Reference
NPASS: NPC489062
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia metachromia | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 447.6410000000004
TPSA？: 83.47
MolLogP？: 4.381300000000004
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus niger | Aspergillus niger | MIC | 33.3 | ug.mL-1 | 10.1016/j.bmc.2008.07.028 |
| Bacillus subtilis | Bacillus subtilis | MIC | 33.3 | ug.mL-1 | 10.1016/j.bmc.2008.07.028 |
| Candida albicans | Candida albicans | MIC | 33.3 | ug.mL-1 | 10.1016/j.bmc.2008.07.028 |
| Cryptococcus neoformans | Cryptococcus neoformans | MIC | 33.3 | ug.mL-1 | 10.1016/j.bmc.2008.07.028 |
| Escherichia coli | Escherichia coli | MIC | 33.3 | ug.mL-1 | 10.1016/j.bmc.2008.07.028 |
| Homo sapiens | HeLa | IC50 | 16000.0 | nM | 10.1016/j.bmc.2020.115968 |
| Homo sapiens | KB | IC50 | 5.6 | ug.mL-1 | 10.1016/j.bmc.2008.07.028 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | Activity | nan | None | 10.1016/j.bmc.2008.07.028 |
| Micrococcus luteus | Micrococcus luteus | MIC | 33.3 | ug.mL-1 | 10.1016/j.bmc.2008.07.028 |
| Mus musculus | L1210 | IC50 | 2.4 | ug.mL-1 | 10.1016/j.bmc.2008.07.028 |
| Mus musculus | P388 | IC50 | 2.9 | ug.mL-1 | 10.1016/j.bmc.2008.07.028 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 33.3 | ug.mL-1 | 10.1016/j.bmc.2008.07.028 |
| None | Unchecked | Inhibition | nan | % | 10.1016/j.bmc.2020.115968 |