N-[(1R,2S,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanimine
| Internal ID | 01068486-2335-4248-bc4d-d6c703495454 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | N-[(1R,2S,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanimine |
| SMILES (Canonical) | CC(=C)C1CCC(C(C1C2=CNC3=CC=CC=C32)N=C)(C)C=C |
| SMILES (Isomeric) | CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1C2=CNC3=CC=CC=C32)N=C)(C)C=C |
| InChI | InChI=1S/C21H26N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,5,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1 |
| InChI Key | WETBKIXRDMGMHL-CGRMTHRGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26N2 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.209598838 g/mol |
| Topological Polar Surface Area (TPSA) | 28.20 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[(1R,2S,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanimine](https://plantaedb.com/storage/docs/compounds/2023/11/n-1r2s5s6s-2-ethenyl-6-1h-indol-3-yl-2-methyl-5-prop-1-en-2-ylcyclohexylmethanimine.jpg "2D Structure of N-[(1R,2S,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanimine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.5369 | 53.69% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.3826 | 38.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5522 | 55.22% |
| P-glycoprotein inhibitior | - | 0.7071 | 70.71% |
| P-glycoprotein substrate | - | 0.5367 | 53.67% |
| CYP3A4 substrate | + | 0.6310 | 63.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7004 | 70.04% |
| CYP3A4 inhibition | + | 0.6518 | 65.18% |
| CYP2C9 inhibition | - | 0.5237 | 52.37% |
| CYP2C19 inhibition | + | 0.6519 | 65.19% |
| CYP2D6 inhibition | - | 0.7414 | 74.14% |
| CYP1A2 inhibition | + | 0.6435 | 64.35% |
| CYP2C8 inhibition | + | 0.6304 | 63.04% |
| CYP inhibitory promiscuity | + | 0.9513 | 95.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5247 | 52.47% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.7014 | 70.14% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8839 | 88.39% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.6554 | 65.54% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4769 | 47.69% |
| Acute Oral Toxicity (c) | III | 0.5580 | 55.80% |
| Estrogen receptor binding | + | 0.6647 | 66.47% |
| Androgen receptor binding | + | 0.6728 | 67.28% |
| Thyroid receptor binding | + | 0.5866 | 58.66% |
| Glucocorticoid receptor binding | - | 0.5191 | 51.91% |
| Aromatase binding | + | 0.6681 | 66.81% |
| PPAR gamma | + | 0.5888 | 58.88% |
| Honey bee toxicity | - | 0.8044 | 80.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 99.50% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 99.32% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.52% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.37% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.12% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.64% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.25% | 88.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.24% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.21% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.61% | 90.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.54% | 95.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.35% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.98% | 91.49% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.60% | 96.39% |
| CHEMBL5028 | O14672 | ADAM10 | 81.43% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.81% | 94.08% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.75% | 95.48% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.03% | 89.62% |
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 | 162884772 |
| LOTUS | LTS0195165 |
| wikiData | Q105303538 |