10-Isothiocyano-4-cadinene
| Internal ID | b2706c8f-5866-41e2-9d5d-6e2d295979e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,4aR,8aR)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,13-15H,5-8H2,1-4H3/t13-,14-,15+,16+/m0/s1 |
| InChI Key | SRYJMNDTUAKSRD-CAOSSQGBSA-N |
| Popularity | 3 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 | 5.40 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (1S,4R,4Ar,8aR)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.8976 | 89.76% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5644 | 56.44% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8911 | 89.11% |
| P-glycoprotein inhibitior | - | 0.8914 | 89.14% |
| P-glycoprotein substrate | - | 0.8213 | 82.13% |
| CYP3A4 substrate | + | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.6903 | 69.03% |
| CYP3A4 inhibition | - | 0.8215 | 82.15% |
| CYP2C9 inhibition | - | 0.7579 | 75.79% |
| CYP2C19 inhibition | - | 0.6124 | 61.24% |
| CYP2D6 inhibition | - | 0.8613 | 86.13% |
| CYP1A2 inhibition | - | 0.7280 | 72.80% |
| CYP2C8 inhibition | - | 0.7771 | 77.71% |
| CYP inhibitory promiscuity | + | 0.7240 | 72.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5617 | 56.17% |
| Eye corrosion | - | 0.9346 | 93.46% |
| Eye irritation | - | 0.7489 | 74.89% |
| Skin irritation | - | 0.6296 | 62.96% |
| Skin corrosion | - | 0.7183 | 71.83% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4687 | 46.87% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.5378 | 53.78% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6667 | 66.67% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | - | 0.7426 | 74.26% |
| Androgen receptor binding | + | 0.5429 | 54.29% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7852 | 78.52% |
| Aromatase binding | - | 0.6323 | 63.23% |
| PPAR gamma | - | 0.7862 | 78.62% |
| Honey bee toxicity | - | 0.7417 | 74.17% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 95.59% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.81% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.43% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.27% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.12% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.69% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.88% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.88% | 95.89% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.16% | 95.34% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.36% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.13% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.92% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.36% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.24% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21631687 |
| LOTUS | LTS0232667 |
| wikiData | Q105259520 |