5-isothiocyanato [C16H25N]
| Internal ID | 508e477f-d0cc-4a3d-9238-98de37a58ab6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (3S,4aR,5R,8aR)-5-isothiocyanato-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NS/c1-12(2)13-6-9-15(3)7-5-8-16(4,17-11-18)14(15)10-13/h13-14H,1,5-10H2,2-4H3/t13-,14+,15+,16+/m0/s1 |
| InChI Key | HTWIRGRTEPTBCC-ZJIFWQFVSA-N |
| Popularity | 5 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 | 6.50 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL510245 |
![2D Structure of 5-isothiocyanato [C16H25N]](https://plantaedb.com/storage/docs/compounds/2023/11/5-isothiocyanato-c16h25n.jpg "2D Structure of 5-isothiocyanato [C16H25N]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.7275 | 72.75% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6312 | 63.12% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7359 | 73.59% |
| P-glycoprotein inhibitior | - | 0.8973 | 89.73% |
| P-glycoprotein substrate | - | 0.7817 | 78.17% |
| CYP3A4 substrate | + | 0.5717 | 57.17% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7195 | 71.95% |
| CYP3A4 inhibition | - | 0.6902 | 69.02% |
| CYP2C9 inhibition | - | 0.7548 | 75.48% |
| CYP2C19 inhibition | - | 0.6040 | 60.40% |
| CYP2D6 inhibition | - | 0.8611 | 86.11% |
| CYP1A2 inhibition | - | 0.6987 | 69.87% |
| CYP2C8 inhibition | - | 0.7530 | 75.30% |
| CYP inhibitory promiscuity | + | 0.6968 | 69.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5334 | 53.34% |
| Eye corrosion | - | 0.9297 | 92.97% |
| Eye irritation | - | 0.6444 | 64.44% |
| Skin irritation | - | 0.6274 | 62.74% |
| Skin corrosion | - | 0.7765 | 77.65% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5531 | 55.31% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.5793 | 57.93% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4738 | 47.38% |
| Acute Oral Toxicity (c) | III | 0.6296 | 62.96% |
| Estrogen receptor binding | - | 0.6237 | 62.37% |
| Androgen receptor binding | - | 0.5548 | 55.48% |
| Thyroid receptor binding | + | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | - | 0.6867 | 68.67% |
| Aromatase binding | - | 0.4882 | 48.82% |
| PPAR gamma | - | 0.7939 | 79.39% |
| Honey bee toxicity | - | 0.6884 | 68.84% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 97.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.46% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.16% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.37% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.26% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.55% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.62% | 97.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.94% | 96.61% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.32% | 91.49% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.18% | 98.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.18% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.36% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.13% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.01% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.44% | 95.38% |
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 | 10400549 |
| LOTUS | LTS0117396 |
| wikiData | Q105033654 |