(1S,2R,5S,8R)-2-isocyano-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane
| Internal ID | 67b30012-41ca-44a5-82eb-9993228d03f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2R,5S,8R)-2-isocyano-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25N/c1-14(2)10-13(17-4)16-8-5-7-15(3,11-16)9-6-12(14)16/h12-13H,5-11H2,1-3H3/t12-,13+,15+,16-/m0/s1 |
| InChI Key | PSBRPKOFUPGRBE-XNISGKROSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25N |
| Molecular Weight | 231.38 g/mol |
| Exact Mass | 231.198699802 g/mol |
| Topological Polar Surface Area (TPSA) | 4.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,8R)-2-isocyano-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r5s8r-2-isocyano-448-trimethyltricyclo631015dodecane.jpg "2D Structure of (1S,2R,5S,8R)-2-isocyano-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9663 | 96.63% |
| Caco-2 | + | 0.8182 | 81.82% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5915 | 59.15% |
| OATP2B1 inhibitior | - | 0.8430 | 84.30% |
| OATP1B1 inhibitior | + | 0.9330 | 93.30% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8812 | 88.12% |
| P-glycoprotein inhibitior | - | 0.9113 | 91.13% |
| P-glycoprotein substrate | - | 0.8895 | 88.95% |
| CYP3A4 substrate | + | 0.5579 | 55.79% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8064 | 80.64% |
| CYP3A4 inhibition | - | 0.9329 | 93.29% |
| CYP2C9 inhibition | - | 0.8630 | 86.30% |
| CYP2C19 inhibition | - | 0.8206 | 82.06% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.8888 | 88.88% |
| CYP2C8 inhibition | - | 0.7854 | 78.54% |
| CYP inhibitory promiscuity | - | 0.7594 | 75.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5901 | 59.01% |
| Eye corrosion | - | 0.9175 | 91.75% |
| Eye irritation | + | 0.5829 | 58.29% |
| Skin irritation | - | 0.6583 | 65.83% |
| Skin corrosion | - | 0.6507 | 65.07% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4501 | 45.01% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5085 | 50.85% |
| skin sensitisation | - | 0.6329 | 63.29% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5252 | 52.52% |
| Acute Oral Toxicity (c) | III | 0.5845 | 58.45% |
| Estrogen receptor binding | - | 0.5851 | 58.51% |
| Androgen receptor binding | + | 0.5212 | 52.12% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6689 | 66.89% |
| Aromatase binding | - | 0.6077 | 60.77% |
| PPAR gamma | - | 0.6651 | 66.51% |
| Honey bee toxicity | - | 0.8454 | 84.54% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 97.44% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.20% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.38% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.01% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.99% | 95.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.41% | 99.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.17% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.10% | 93.67% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.92% | 98.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.83% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.70% | 91.03% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.33% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.00% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.12% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.64% | 92.62% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.58% | 91.23% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.01% | 99.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 122180241 |
| LOTUS | LTS0190759 |
| wikiData | Q105214090 |