N-[(1S,2R,3R,5S,6R,8R)-2,8-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,8]decanyl]methanimine
| Internal ID | 94b323f6-8914-46d8-a0d7-200818536318 |
| 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]methanimine |
| SMILES (Canonical) | CC(C)C1CC2C3(CC1CC(C3)C2(C)N=C)C |
| SMILES (Isomeric) | CC(C)[C@@H]1C[C@@H]2[C@@]3(C[C@H]1C[C@@H](C3)[C@@]2(C)N=C)C |
| InChI | InChI=1S/C16H27N/c1-10(2)13-7-14-15(3)8-11(13)6-12(9-15)16(14,4)17-5/h10-14H,5-9H2,1-4H3/t11-,12+,13+,14-,15-,16-/m1/s1 |
| InChI Key | WXLVKPBZRJHHII-HIFUNWJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27N |
| Molecular Weight | 233.39 g/mol |
| Exact Mass | 233.214349865 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 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]methanimine](https://plantaedb.com/storage/docs/compounds/2023/11/n-1s2r3r5s6r8r-28-dimethyl-5-propan-2-yl-2-tricyclo431038decanylmethanimine.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]methanimine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.6774 | 67.74% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.7524 | 75.24% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9484 | 94.84% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9276 | 92.76% |
| P-glycoprotein inhibitior | - | 0.9048 | 90.48% |
| P-glycoprotein substrate | - | 0.7633 | 76.33% |
| CYP3A4 substrate | + | 0.5168 | 51.68% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.7202 | 72.02% |
| CYP3A4 inhibition | - | 0.7508 | 75.08% |
| CYP2C9 inhibition | - | 0.8387 | 83.87% |
| CYP2C19 inhibition | - | 0.7383 | 73.83% |
| CYP2D6 inhibition | - | 0.8671 | 86.71% |
| CYP1A2 inhibition | - | 0.8704 | 87.04% |
| CYP2C8 inhibition | - | 0.9241 | 92.41% |
| CYP inhibitory promiscuity | - | 0.7081 | 70.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5174 | 51.74% |
| Eye corrosion | - | 0.9045 | 90.45% |
| Eye irritation | + | 0.8745 | 87.45% |
| Skin irritation | - | 0.5833 | 58.33% |
| Skin corrosion | - | 0.6509 | 65.09% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7390 | 73.90% |
| Micronuclear | - | 0.7826 | 78.26% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.4933 | 49.33% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6341 | 63.41% |
| Acute Oral Toxicity (c) | III | 0.6593 | 65.93% |
| Estrogen receptor binding | - | 0.6611 | 66.11% |
| Androgen receptor binding | + | 0.5333 | 53.33% |
| Thyroid receptor binding | - | 0.5090 | 50.90% |
| Glucocorticoid receptor binding | - | 0.6069 | 60.69% |
| Aromatase binding | + | 0.5409 | 54.09% |
| PPAR gamma | - | 0.8408 | 84.08% |
| Honey bee toxicity | - | 0.5887 | 58.87% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 94.04% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.65% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.13% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.11% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.94% | 94.45% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.68% | 99.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.23% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.00% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162877085 |
| LOTUS | LTS0065988 |
| wikiData | Q105314732 |