3-Isothiocyanato-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene
| Internal ID | a4e6eef5-7571-4cfc-bde9-0610b7efe246 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 3-isothiocyanato-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NS/c1-12(2)14-6-5-13(3)16(9-14)8-7-15(4,10-16)17-11-18/h9,12-13H,5-8,10H2,1-4H3 |
| InChI Key | WSYICXWUFKOORH-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) | 44.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-Isothiocyanato-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene](https://plantaedb.com/storage/docs/compounds/2023/11/3-isothiocyanato-310-dimethyl-7-propan-2-ylspiro45dec-6-ene.jpg "2D Structure of 3-Isothiocyanato-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.8121 | 81.21% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6736 | 67.36% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9235 | 92.35% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7897 | 78.97% |
| P-glycoprotein inhibitior | - | 0.9189 | 91.89% |
| P-glycoprotein substrate | - | 0.7673 | 76.73% |
| CYP3A4 substrate | + | 0.5374 | 53.74% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.7568 | 75.68% |
| CYP3A4 inhibition | - | 0.8821 | 88.21% |
| CYP2C9 inhibition | - | 0.7892 | 78.92% |
| CYP2C19 inhibition | - | 0.6866 | 68.66% |
| CYP2D6 inhibition | - | 0.8908 | 89.08% |
| CYP1A2 inhibition | - | 0.7204 | 72.04% |
| CYP2C8 inhibition | - | 0.8283 | 82.83% |
| CYP inhibitory promiscuity | + | 0.5054 | 50.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5473 | 54.73% |
| Eye corrosion | - | 0.9008 | 90.08% |
| Eye irritation | - | 0.8395 | 83.95% |
| Skin irritation | - | 0.5507 | 55.07% |
| Skin corrosion | - | 0.7389 | 73.89% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6882 | 68.82% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5154 | 51.54% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6213 | 62.13% |
| Acute Oral Toxicity (c) | III | 0.6100 | 61.00% |
| Estrogen receptor binding | - | 0.7428 | 74.28% |
| Androgen receptor binding | + | 0.5521 | 55.21% |
| Thyroid receptor binding | - | 0.4888 | 48.88% |
| Glucocorticoid receptor binding | - | 0.7570 | 75.70% |
| Aromatase binding | - | 0.5453 | 54.53% |
| PPAR gamma | - | 0.7517 | 75.17% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 97.03% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.21% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.02% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.07% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.22% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.63% | 93.56% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.88% | 99.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.20% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.07% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14336919 |
| LOTUS | LTS0113361 |
| wikiData | Q105312211 |