8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene
| Internal ID | 8772fc86-323f-452e-8956-2c07d9cad2a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,15H,5-8H2,1-4H3 |
| InChI Key | VAGDKFYBEMENDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NS |
| Molecular Weight | 261.40 g/mol |
| Exact Mass | 261.15512091 g/mol |
| Topological Polar Surface Area (TPSA) | 44.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.8522 | 85.22% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.5541 | 55.41% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8488 | 84.88% |
| P-glycoprotein inhibitior | - | 0.8903 | 89.03% |
| P-glycoprotein substrate | - | 0.7859 | 78.59% |
| CYP3A4 substrate | + | 0.5232 | 52.32% |
| CYP2C9 substrate | - | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.8518 | 85.18% |
| CYP2C9 inhibition | - | 0.7302 | 73.02% |
| CYP2C19 inhibition | - | 0.6037 | 60.37% |
| CYP2D6 inhibition | - | 0.8614 | 86.14% |
| CYP1A2 inhibition | - | 0.7202 | 72.02% |
| CYP2C8 inhibition | - | 0.8534 | 85.34% |
| CYP inhibitory promiscuity | + | 0.7232 | 72.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5577 | 55.77% |
| Eye corrosion | - | 0.9392 | 93.92% |
| Eye irritation | - | 0.7804 | 78.04% |
| Skin irritation | - | 0.6568 | 65.68% |
| Skin corrosion | - | 0.7576 | 75.76% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3906 | 39.06% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7596 | 75.96% |
| skin sensitisation | - | 0.5674 | 56.74% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6876 | 68.76% |
| Acute Oral Toxicity (c) | III | 0.6144 | 61.44% |
| Estrogen receptor binding | - | 0.8196 | 81.96% |
| Androgen receptor binding | - | 0.5269 | 52.69% |
| Thyroid receptor binding | - | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | - | 0.7542 | 75.42% |
| Aromatase binding | - | 0.6497 | 64.97% |
| PPAR gamma | - | 0.8068 | 80.68% |
| Honey bee toxicity | - | 0.7415 | 74.15% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.16% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.77% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.66% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.22% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.67% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.72% | 91.79% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.05% | 92.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052035 |
| LOTUS | LTS0196539 |
| wikiData | Q105282698 |