[(2R,4aR,8S,8aR)-2,5-dimethyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-yl] thiocyanate
| Internal ID | f93d446a-7ca0-4a18-a39e-f00cb9c8cfd6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(2R,4aR,8S,8aR)-2,5-dimethyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-yl] thiocyanate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NS/c1-11(2)13-6-5-12(3)14-7-8-16(4,18-10-17)9-15(13)14/h5,11,13-15H,6-9H2,1-4H3/t13-,14-,15+,16+/m0/s1 |
| InChI Key | NNFAZQXVKQAFBM-CAOSSQGBSA-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) | 49.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2R,4aR,8S,8aR)-2,5-dimethyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-yl] thiocyanate](https://plantaedb.com/storage/docs/compounds/2023/11/2r4ar8s8ar-25-dimethyl-8-propan-2-yl-344a788a-hexahydro-1h-naphthalen-2-yl-thiocyanate.jpg "2D Structure of [(2R,4aR,8S,8aR)-2,5-dimethyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-yl] thiocyanate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.8213 | 82.13% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6196 | 61.96% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.9140 | 91.40% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5455 | 54.55% |
| P-glycoprotein inhibitior | - | 0.9060 | 90.60% |
| P-glycoprotein substrate | - | 0.7439 | 74.39% |
| CYP3A4 substrate | + | 0.6060 | 60.60% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7081 | 70.81% |
| CYP3A4 inhibition | - | 0.7719 | 77.19% |
| CYP2C9 inhibition | - | 0.5797 | 57.97% |
| CYP2C19 inhibition | + | 0.5142 | 51.42% |
| CYP2D6 inhibition | - | 0.8688 | 86.88% |
| CYP1A2 inhibition | - | 0.6492 | 64.92% |
| CYP2C8 inhibition | - | 0.7180 | 71.80% |
| CYP inhibitory promiscuity | + | 0.7758 | 77.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5663 | 56.63% |
| Eye corrosion | - | 0.9524 | 95.24% |
| Eye irritation | - | 0.8883 | 88.83% |
| Skin irritation | - | 0.7142 | 71.42% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3817 | 38.17% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5107 | 51.07% |
| skin sensitisation | + | 0.6227 | 62.27% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5625 | 56.25% |
| Acute Oral Toxicity (c) | III | 0.6462 | 64.62% |
| Estrogen receptor binding | - | 0.8628 | 86.28% |
| Androgen receptor binding | - | 0.5986 | 59.86% |
| Thyroid receptor binding | - | 0.5402 | 54.02% |
| Glucocorticoid receptor binding | - | 0.7510 | 75.10% |
| Aromatase binding | - | 0.6542 | 65.42% |
| PPAR gamma | - | 0.8286 | 82.86% |
| Honey bee toxicity | - | 0.7033 | 70.33% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.95% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.43% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.05% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.01% | 94.75% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.20% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.71% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.60% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.85% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.01% | 91.11% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 82.01% | 96.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.98% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.93% | 97.79% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.16% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.10% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.98% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.94% | 93.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.56% | 95.38% |
| CHEMBL268 | P43235 | Cathepsin K | 80.07% | 96.85% |
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 | 162885246 |
| LOTUS | LTS0139557 |
| wikiData | Q105182103 |