4-Isothiocyanato-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
| Internal ID | 57f7da31-1a1b-4d00-9462-a1e266617b90 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 4-isothiocyanato-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| SMILES (Canonical) | CC(=C)C1CCC2(CCCC(=C)C2C1N=C=S)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(CCCC(=C)C2C1N=C=S)C |
| InChI | InChI=1S/C16H23NS/c1-11(2)13-7-9-16(4)8-5-6-12(3)14(16)15(13)17-10-18/h13-15H,1,3,5-9H2,2,4H3 |
| InChI Key | SHAQBLJCKSUCHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NS |
| Molecular Weight | 261.40 g/mol |
| Exact Mass | 261.15512091 g/mol |
| Topological Polar Surface Area (TPSA) | 44.40 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.28% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.48% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.01% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.82% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.57% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.39% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.09% | 98.10% |
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.
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| There are no matching plants. |
| PubChem | 75053597 |
| LOTUS | LTS0084099 |
| wikiData | Q105252767 |