(3S,3aR,4R,7aR)-3-[(1R)-1-isothiocyanato-2-methylprop-2-enyl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene
| Internal ID | 08225615-3290-427a-92a3-80c2971dad5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S,3aR,4R,7aR)-3-[(1R)-1-isothiocyanato-2-methylprop-2-enyl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NS/c1-11(2)15(17-10-18)13-7-9-16(4)8-5-6-12(3)14(13)16/h12-15H,1,5-9H2,2-4H3/t12-,13+,14-,15+,16-/m1/s1 |
| InChI Key | DYINHGJSKDCGLB-DGADGQDISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25NS |
| Molecular Weight | 263.40 g/mol |
| Exact Mass | 263.17077098 g/mol |
| Topological Polar Surface Area (TPSA) | 44.50 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of (3S,3aR,4R,7aR)-3-[(1R)-1-isothiocyanato-2-methylprop-2-enyl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene](https://plantaedb.com/storage/docs/compounds/2023/11/7499a4e0-867b-11ee-b677-8b104b4b1013.jpg "2D Structure of (3S,3aR,4R,7aR)-3-[(1R)-1-isothiocyanato-2-methylprop-2-enyl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene")
| 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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.95% | 95.58% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.58% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.26% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.20% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.97% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.76% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.19% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.64% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.55% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.48% | 99.18% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.92% | 97.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.91% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.85% | 95.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.66% | 93.04% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.62% | 88.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
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 | 162986083 |
| LOTUS | LTS0084388 |
| wikiData | Q104991378 |