[2-[2-[(1S,2S,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(5-oxo-2H-furan-3-yl)pentyl] hydrogen sulfate
| Internal ID | b37841de-dcfe-4fcc-ab05-e5a2b6d4bafd |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | [2-[2-[(1S,2S,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(5-oxo-2H-furan-3-yl)pentyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O6S/c1-18-10-11-21-22(9-6-13-24(21,2)3)25(18,4)14-12-19(17-31-32(27,28)29)7-5-8-20-15-23(26)30-16-20/h9,15,18-19,21H,5-8,10-14,16-17H2,1-4H3,(H,27,28,29)/t18-,19?,21+,25-/m0/s1 |
| InChI Key | NFFYCHHMRWODEA-IJVFCBDMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O6S |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.25456017 g/mol |
| Topological Polar Surface Area (TPSA) | 98.30 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [2-[2-[(1S,2S,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(5-oxo-2H-furan-3-yl)pentyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/afeb2ec0-85ba-11ee-b232-3f0d97b83ea7.jpg "2D Structure of [2-[2-[(1S,2S,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(5-oxo-2H-furan-3-yl)pentyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.12% | 94.66% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.09% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.19% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.79% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.77% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.36% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.41% | 86.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.13% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.56% | 95.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.95% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.86% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.19% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.76% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.94% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.12% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.70% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 101259037 |
| LOTUS | LTS0096457 |
| wikiData | Q104400338 |