6-hydroperoxy-4-isothiocyanato-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalene
| Internal ID | 751c2818-b5db-472f-bbfe-1eec64315a0f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 6-hydroperoxy-4-isothiocyanato-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NO2S/c1-12(2)16(19-18)9-8-14(3)6-5-7-15(4,17-11-20)13(14)10-16/h13,18H,1,5-10H2,2-4H3 |
| InChI Key | LXBUUBJVUIYCJI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25NO2S |
| Molecular Weight | 295.40 g/mol |
| Exact Mass | 295.16060021 g/mol |
| Topological Polar Surface Area (TPSA) | 73.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | + | 0.6078 | 60.78% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3594 | 35.94% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8035 | 80.35% |
| P-glycoprotein inhibitior | - | 0.9041 | 90.41% |
| P-glycoprotein substrate | - | 0.8239 | 82.39% |
| CYP3A4 substrate | + | 0.6069 | 60.69% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.7376 | 73.76% |
| CYP3A4 inhibition | + | 0.5568 | 55.68% |
| CYP2C9 inhibition | - | 0.6273 | 62.73% |
| CYP2C19 inhibition | - | 0.5601 | 56.01% |
| CYP2D6 inhibition | - | 0.8820 | 88.20% |
| CYP1A2 inhibition | - | 0.6799 | 67.99% |
| CYP2C8 inhibition | - | 0.7062 | 70.62% |
| CYP inhibitory promiscuity | + | 0.6167 | 61.67% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7243 | 72.43% |
| Carcinogenicity (trinary) | Non-required | 0.5224 | 52.24% |
| Eye corrosion | - | 0.9709 | 97.09% |
| Eye irritation | - | 0.7860 | 78.60% |
| Skin irritation | - | 0.6684 | 66.84% |
| Skin corrosion | - | 0.8906 | 89.06% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5806 | 58.06% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7257 | 72.57% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7263 | 72.63% |
| Acute Oral Toxicity (c) | III | 0.6416 | 64.16% |
| Estrogen receptor binding | - | 0.5559 | 55.59% |
| Androgen receptor binding | - | 0.5277 | 52.77% |
| Thyroid receptor binding | + | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6080 | 60.80% |
| PPAR gamma | - | 0.7078 | 70.78% |
| Honey bee toxicity | - | 0.6339 | 63.39% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.31% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.27% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.01% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.65% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.62% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.84% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.61% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.50% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.74% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.45% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.27% | 95.58% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74399988 |
| LOTUS | LTS0092508 |
| wikiData | Q105158758 |