(2R,3S,5R,6R,7R)-2-isocyano-1,3-dimethyl-5-propan-2-yltricyclo[4.3.1.03,7]decane
| Internal ID | 1b445faa-328d-42fc-b089-fe39fe61bb7e |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic isocyanides |
| IUPAC Name | (2R,3S,5R,6R,7R)-2-isocyano-1,3-dimethyl-5-propan-2-yltricyclo[4.3.1.03,7]decane |
| SMILES (Canonical) | CC(C)C1CC2(C3C1CC(C2[N+]#[C-])(CC3)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1C[C@]2([C@H]3[C@@H]1CC([C@H]2[N+]#[C-])(CC3)C)C |
| InChI | InChI=1S/C16H25N/c1-10(2)11-9-16(4)13-6-7-15(3,8-12(11)13)14(16)17-5/h10-14H,6-9H2,1-4H3/t11-,12-,13-,14-,15?,16+/m1/s1 |
| InChI Key | JITIBAOKMZHNCD-ULFACSLRSA-N |
| Popularity | 0 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 | 4.30 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2R,3S,5R,6R,7R)-2-isocyano-1,3-dimethyl-5-propan-2-yltricyclo[4.3.1.03,7]decane](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s5r6r7r-2-isocyano-13-dimethyl-5-propan-2-yltricyclo431037decane.jpg "2D Structure of (2R,3S,5R,6R,7R)-2-isocyano-1,3-dimethyl-5-propan-2-yltricyclo[4.3.1.03,7]decane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9578 | 95.78% |
| Caco-2 | + | 0.7420 | 74.20% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.6195 | 61.95% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.9394 | 93.94% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8649 | 86.49% |
| P-glycoprotein inhibitior | - | 0.9040 | 90.40% |
| P-glycoprotein substrate | - | 0.7997 | 79.97% |
| CYP3A4 substrate | + | 0.6152 | 61.52% |
| CYP2C9 substrate | - | 0.6134 | 61.34% |
| CYP2D6 substrate | - | 0.8018 | 80.18% |
| CYP3A4 inhibition | - | 0.8822 | 88.22% |
| CYP2C9 inhibition | - | 0.8207 | 82.07% |
| CYP2C19 inhibition | - | 0.7962 | 79.62% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | - | 0.8587 | 85.87% |
| CYP2C8 inhibition | - | 0.8374 | 83.74% |
| CYP inhibitory promiscuity | - | 0.6678 | 66.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5576 | 55.76% |
| Eye corrosion | - | 0.9526 | 95.26% |
| Eye irritation | + | 0.6225 | 62.25% |
| Skin irritation | - | 0.6815 | 68.15% |
| Skin corrosion | - | 0.8281 | 82.81% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5378 | 53.78% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5505 | 55.05% |
| skin sensitisation | - | 0.5986 | 59.86% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6811 | 68.11% |
| Acute Oral Toxicity (c) | III | 0.5780 | 57.80% |
| Estrogen receptor binding | - | 0.5840 | 58.40% |
| Androgen receptor binding | - | 0.5069 | 50.69% |
| Thyroid receptor binding | + | 0.5518 | 55.18% |
| Glucocorticoid receptor binding | - | 0.6177 | 61.77% |
| Aromatase binding | - | 0.6708 | 67.08% |
| PPAR gamma | - | 0.6938 | 69.38% |
| Honey bee toxicity | - | 0.6877 | 68.77% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 96.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.30% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.56% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.24% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.87% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.59% | 95.69% |
| CHEMBL204 | P00734 | Thrombin | 85.17% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.81% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.34% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.27% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.60% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.26% | 98.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.70% | 95.38% |
| CHEMBL2820 | P03951 | Coagulation factor XI | 80.38% | 95.29% |
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 | 163193094 |
| LOTUS | LTS0256132 |
| wikiData | Q105129319 |