1-isothiocyanato [C16H25NS]
| Internal ID | a06be9ae-3ad1-44de-9784-682118eb644d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4S,4aR,8aS)-8a-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-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]2[C@@]1(CCC(=C2)C)N=C=S)C(C)C |
| InChI | InChI=1S/C16H25NS/c1-11(2)14-6-5-13(4)16(17-10-18)8-7-12(3)9-15(14)16/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15+,16+/m1/s1 |
| InChI Key | IBYJYYWXLNYMJG-UGUYLWEFSA-N |
| Popularity | 1 reference 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 | 5.70 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-isothiocyanato [C16H25NS]](https://plantaedb.com/storage/docs/compounds/2023/11/1-isothiocyanato-c16h25ns.jpg "2D Structure of 1-isothiocyanato [C16H25NS]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.8450 | 84.50% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5791 | 57.91% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9185 | 91.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8524 | 85.24% |
| P-glycoprotein inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein substrate | - | 0.7696 | 76.96% |
| CYP3A4 substrate | + | 0.5250 | 52.50% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.6903 | 69.03% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.7771 | 77.71% |
| CYP2C19 inhibition | - | 0.6193 | 61.93% |
| CYP2D6 inhibition | - | 0.8750 | 87.50% |
| CYP1A2 inhibition | - | 0.7479 | 74.79% |
| CYP2C8 inhibition | - | 0.8584 | 85.84% |
| CYP inhibitory promiscuity | + | 0.7845 | 78.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5779 | 57.79% |
| Eye corrosion | - | 0.9473 | 94.73% |
| Eye irritation | - | 0.7657 | 76.57% |
| Skin irritation | - | 0.6574 | 65.74% |
| Skin corrosion | - | 0.7797 | 77.97% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5231 | 52.31% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5020 | 50.20% |
| skin sensitisation | - | 0.5337 | 53.37% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6102 | 61.02% |
| Acute Oral Toxicity (c) | III | 0.5775 | 57.75% |
| Estrogen receptor binding | - | 0.5354 | 53.54% |
| Androgen receptor binding | + | 0.5259 | 52.59% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6044 | 60.44% |
| Aromatase binding | - | 0.6629 | 66.29% |
| PPAR gamma | - | 0.6870 | 68.70% |
| Honey bee toxicity | - | 0.7297 | 72.97% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.33% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.36% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.58% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.14% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.87% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.06% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.12% | 97.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.96% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.66% | 97.09% |
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 | 21573669 |
| LOTUS | LTS0160817 |
| wikiData | Q105110836 |