4-(2-Isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene
| Internal ID | 3982ce03-3686-4a94-a4fa-e6b69745e3ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene |
| SMILES (Canonical) | CC1=CCC(CC1)C(C)(CCC=C(C)C)N=C=S |
| SMILES (Isomeric) | CC1=CCC(CC1)C(C)(CCC=C(C)C)N=C=S |
| InChI | InChI=1S/C16H25NS/c1-13(2)6-5-11-16(4,17-12-18)15-9-7-14(3)8-10-15/h6-7,15H,5,8-11H2,1-4H3 |
| InChI Key | UDBGTQYSPVXTKN-UHFFFAOYSA-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 | 5.80 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | + | 0.8529 | 85.29% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5742 | 57.42% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9336 | 93.36% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8124 | 81.24% |
| P-glycoprotein inhibitior | - | 0.9468 | 94.68% |
| P-glycoprotein substrate | - | 0.7741 | 77.41% |
| CYP3A4 substrate | + | 0.5385 | 53.85% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7344 | 73.44% |
| CYP3A4 inhibition | - | 0.8208 | 82.08% |
| CYP2C9 inhibition | - | 0.8098 | 80.98% |
| CYP2C19 inhibition | - | 0.7391 | 73.91% |
| CYP2D6 inhibition | - | 0.8314 | 83.14% |
| CYP1A2 inhibition | - | 0.6783 | 67.83% |
| CYP2C8 inhibition | - | 0.6436 | 64.36% |
| CYP inhibitory promiscuity | + | 0.5495 | 54.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5527 | 55.27% |
| Eye corrosion | - | 0.8551 | 85.51% |
| Eye irritation | - | 0.6307 | 63.07% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.6647 | 66.47% |
| Ames mutagenesis | - | 0.6832 | 68.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5620 | 56.20% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5977 | 59.77% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6059 | 60.59% |
| Acute Oral Toxicity (c) | III | 0.5917 | 59.17% |
| Estrogen receptor binding | - | 0.7263 | 72.63% |
| Androgen receptor binding | - | 0.7362 | 73.62% |
| Thyroid receptor binding | - | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | - | 0.6954 | 69.54% |
| Aromatase binding | - | 0.6448 | 64.48% |
| PPAR gamma | - | 0.5359 | 53.59% |
| Honey bee toxicity | - | 0.7899 | 78.99% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 96.47% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.16% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.96% | 96.43% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.74% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.09% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.55% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.29% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.86% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.44% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.38% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.20% | 95.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.28% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.23% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 72829013 |
| LOTUS | LTS0274167 |
| wikiData | Q105270289 |