N-[(1S,5S,8R)-4,4,8-trimethyl-2-tricyclo[6.3.1.01,5]dodec-2-enyl]formamide
| Internal ID | 20063acc-1250-4627-acff-796655f45195 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | N-[(1S,5S,8R)-4,4,8-trimethyl-2-tricyclo[6.3.1.01,5]dodec-2-enyl]formamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NO/c1-14(2)9-13(17-11-18)16-7-4-6-15(3,10-16)8-5-12(14)16/h9,11-12H,4-8,10H2,1-3H3,(H,17,18)/t12-,15+,16-/m0/s1 |
| InChI Key | RQTIGQNOHSJVTD-MAZHCROVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25NO |
| Molecular Weight | 247.38 g/mol |
| Exact Mass | 247.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-[(1S,5S,8R)-4,4,8-trimethyl-2-tricyclo[6.3.1.01,5]dodec-2-enyl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-1s5s8r-448-trimethyl-2-tricyclo631015dodec-2-enylformamide.jpg "2D Structure of N-[(1S,5S,8R)-4,4,8-trimethyl-2-tricyclo[6.3.1.01,5]dodec-2-enyl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.7601 | 76.01% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4274 | 42.74% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.8662 | 86.62% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8279 | 82.79% |
| P-glycoprotein inhibitior | - | 0.9398 | 93.98% |
| P-glycoprotein substrate | - | 0.8418 | 84.18% |
| CYP3A4 substrate | + | 0.5817 | 58.17% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | - | 0.8109 | 81.09% |
| CYP2C9 inhibition | + | 0.5873 | 58.73% |
| CYP2C19 inhibition | + | 0.5848 | 58.48% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | - | 0.7916 | 79.16% |
| CYP2C8 inhibition | - | 0.8442 | 84.42% |
| CYP inhibitory promiscuity | + | 0.7956 | 79.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5582 | 55.82% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | - | 0.9721 | 97.21% |
| Skin irritation | - | 0.7306 | 73.06% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6633 | 66.33% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5467 | 54.67% |
| skin sensitisation | - | 0.7026 | 70.26% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5357 | 53.57% |
| Acute Oral Toxicity (c) | III | 0.6718 | 67.18% |
| Estrogen receptor binding | - | 0.5606 | 56.06% |
| Androgen receptor binding | + | 0.5944 | 59.44% |
| Thyroid receptor binding | - | 0.5263 | 52.63% |
| Glucocorticoid receptor binding | - | 0.6633 | 66.33% |
| Aromatase binding | - | 0.5624 | 56.24% |
| PPAR gamma | - | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.7483 | 74.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.04% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.62% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.61% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.99% | 97.25% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 83.06% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.90% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.87% | 95.50% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 81.07% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 80.16% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
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 | 122180244 |
| LOTUS | LTS0171709 |
| wikiData | Q105243573 |