Axinisothiocyanate L
| Internal ID | dcb990a4-d106-4e98-b689-5b1b1cc96ddb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4aS,5R,8R,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NOS/c1-10(2)12-5-6-16(4,17-9-19)14-8-15(18)11(3)7-13(12)14/h7,10,12-14H,5-6,8H2,1-4H3/t12-,13-,14-,16-/m1/s1 |
| InChI Key | ODUZQPVIXXXOEL-IXYNUQLISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H23NOS |
| Molecular Weight | 277.40 g/mol |
| Exact Mass | 277.15003553 g/mol |
| Topological Polar Surface Area (TPSA) | 61.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL457457 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.8356 | 83.56% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4066 | 40.66% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8424 | 84.24% |
| P-glycoprotein inhibitior | - | 0.8619 | 86.19% |
| P-glycoprotein substrate | - | 0.7961 | 79.61% |
| CYP3A4 substrate | + | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | - | 0.7635 | 76.35% |
| CYP2C9 inhibition | - | 0.7436 | 74.36% |
| CYP2C19 inhibition | - | 0.5636 | 56.36% |
| CYP2D6 inhibition | - | 0.9026 | 90.26% |
| CYP1A2 inhibition | - | 0.7508 | 75.08% |
| CYP2C8 inhibition | - | 0.8835 | 88.35% |
| CYP inhibitory promiscuity | + | 0.6403 | 64.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5335 | 53.35% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | - | 0.6810 | 68.10% |
| Skin irritation | - | 0.5970 | 59.70% |
| Skin corrosion | - | 0.8750 | 87.50% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6384 | 63.84% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7077 | 70.77% |
| skin sensitisation | - | 0.5732 | 57.32% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7179 | 71.79% |
| Nephrotoxicity | + | 0.4879 | 48.79% |
| Acute Oral Toxicity (c) | III | 0.5919 | 59.19% |
| Estrogen receptor binding | - | 0.6340 | 63.40% |
| Androgen receptor binding | + | 0.5466 | 54.66% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7325 | 73.25% |
| Aromatase binding | - | 0.6175 | 61.75% |
| PPAR gamma | - | 0.6640 | 66.40% |
| Honey bee toxicity | - | 0.7130 | 71.30% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 95.16% | 93.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.12% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.65% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.18% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.91% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.54% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.73% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.71% | 97.79% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.57% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.41% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.29% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.67% | 96.61% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.94% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.80% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24862229 |
| LOTUS | LTS0168209 |
| wikiData | Q105190058 |