5-Isothiocyanato-5,9-dimethyl-2-propan-2-yl-10,12-dioxatricyclo[7.2.1.01,6]dodecan-11-ol
| Internal ID | 77b682fc-a4c3-4ab2-a0f5-2ab3a910f48e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10,12-dioxatricyclo[7.2.1.01,6]dodecan-11-ol |
| SMILES (Canonical) | CC(C)C1CCC(C2C13C(OC(O3)(CC2)C)O)(C)N=C=S |
| SMILES (Isomeric) | CC(C)C1CCC(C2C13C(OC(O3)(CC2)C)O)(C)N=C=S |
| InChI | InChI=1S/C16H25NO3S/c1-10(2)11-5-7-14(3,17-9-21)12-6-8-15(4)19-13(18)16(11,12)20-15/h10-13,18H,5-8H2,1-4H3 |
| InChI Key | LJLZJJKLXWEJAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NO3S |
| Molecular Weight | 311.40 g/mol |
| Exact Mass | 311.15551483 g/mol |
| Topological Polar Surface Area (TPSA) | 83.10 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of 5-Isothiocyanato-5,9-dimethyl-2-propan-2-yl-10,12-dioxatricyclo[7.2.1.01,6]dodecan-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5-isothiocyanato-59-dimethyl-2-propan-2-yl-1012-dioxatricyclo721016dodecan-11-ol.jpg "2D Structure of 5-Isothiocyanato-5,9-dimethyl-2-propan-2-yl-10,12-dioxatricyclo[7.2.1.01,6]dodecan-11-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.48% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.04% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.70% | 85.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.83% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.58% | 95.58% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.98% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.95% | 95.89% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.59% | 95.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.04% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.18% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.76% | 97.79% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.41% | 95.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.86% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.36% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.99% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.82% | 90.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.78% | 91.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.12% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.79% | 95.38% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.56% | 95.83% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.37% | 98.03% |
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 | 74335184 |
| LOTUS | LTS0124670 |
| wikiData | Q105152654 |