N-[(1S,2R,3R,5S,6R,8R)-2,8-Dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,8]decanyl]formamide
| Internal ID | 75669602-88a9-4abf-8c83-3239be43f30c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | N-[(1S,2R,3R,5S,6R,8R)-2,8-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,8]decanyl]formamide |
| SMILES (Canonical) | CC(C)C1CC2C3(CC1CC(C3)C2(C)NC=O)C |
| SMILES (Isomeric) | CC(C)[C@@H]1C[C@@H]2[C@@]3(C[C@H]1C[C@@H](C3)[C@@]2(C)NC=O)C |
| InChI | InChI=1S/C16H27NO/c1-10(2)13-6-14-15(3)7-11(13)5-12(8-15)16(14,4)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13+,14-,15-,16-/m1/s1 |
| InChI Key | ISXXOZIZRHXJKT-HIFUNWJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27NO |
| Molecular Weight | 249.39 g/mol |
| Exact Mass | 249.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of N-[(1S,2R,3R,5S,6R,8R)-2,8-Dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,8]decanyl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-1s2r3r5s6r8r-28-dimethyl-5-propan-2-yl-2-tricyclo431038decanylformamide.jpg "2D Structure of N-[(1S,2R,3R,5S,6R,8R)-2,8-Dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,8]decanyl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.6359 | 63.59% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6559 | 65.59% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7675 | 76.75% |
| P-glycoprotein inhibitior | - | 0.8746 | 87.46% |
| P-glycoprotein substrate | - | 0.6370 | 63.70% |
| CYP3A4 substrate | + | 0.5664 | 56.64% |
| CYP2C9 substrate | + | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8337 | 83.37% |
| CYP3A4 inhibition | - | 0.7940 | 79.40% |
| CYP2C9 inhibition | + | 0.5104 | 51.04% |
| CYP2C19 inhibition | - | 0.5301 | 53.01% |
| CYP2D6 inhibition | - | 0.8576 | 85.76% |
| CYP1A2 inhibition | - | 0.8934 | 89.34% |
| CYP2C8 inhibition | - | 0.8938 | 89.38% |
| CYP inhibitory promiscuity | + | 0.5749 | 57.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5923 | 59.23% |
| Eye corrosion | - | 0.9681 | 96.81% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.7361 | 73.61% |
| Skin corrosion | - | 0.8824 | 88.24% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4112 | 41.12% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.7650 | 76.50% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5782 | 57.82% |
| Acute Oral Toxicity (c) | III | 0.7251 | 72.51% |
| Estrogen receptor binding | - | 0.4743 | 47.43% |
| Androgen receptor binding | - | 0.5099 | 50.99% |
| Thyroid receptor binding | - | 0.5866 | 58.66% |
| Glucocorticoid receptor binding | - | 0.7667 | 76.67% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7995 | 79.95% |
| Honey bee toxicity | - | 0.5661 | 56.61% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 94.32% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.14% | 95.58% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.82% | 85.31% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.39% | 95.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.31% | 92.86% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.26% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.68% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.68% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.80% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.37% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.14% | 91.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL268 | P43235 | Cathepsin K | 83.43% | 96.85% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.29% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.95% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.54% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.53% | 91.24% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.49% | 99.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10538600 |
| LOTUS | LTS0183707 |
| wikiData | Q103816392 |