(1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene
| Internal ID | e596725a-ef96-428c-991f-d00ab50dd262 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene |
| SMILES (Canonical) | CC1CCC(C2C1=CCC(C2)(C)N=C=S)C(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]([C@H]2C1=CC[C@](C2)(C)N=C=S)C(C)C |
| InChI | InChI=1S/C16H25NS/c1-11(2)13-6-5-12(3)14-7-8-16(4,17-10-18)9-15(13)14/h7,11-13,15H,5-6,8-9H2,1-4H3/t12-,13-,15+,16+/m1/s1 |
| InChI Key | KDOKXEAZIZAWIZ-VDERGJSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NS |
| Molecular Weight | 263.40 g/mol |
| Exact Mass | 263.17077098 g/mol |
| Topological Polar Surface Area (TPSA) | 44.40 Ų |
| XlogP | 5.70 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.65% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.95% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.81% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.44% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.77% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.32% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.58% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.21% | 95.56% |
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.
| Digitalis chalcantha |
| Halleria lucida |
| Millingtonia hortensis |
| Sesamum alatum |
| PubChem | 163090601 |
| LOTUS | LTS0228853 |
| wikiData | Q105265971 |