6-Methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-amine
| Internal ID | 0623bf2b-7d23-4a23-afa4-b17b66d1162f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H27N/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11,16H2,1-4H3 |
| InChI Key | QZQOMRYLDNFLCE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H27N |
| Molecular Weight | 221.38 g/mol |
| Exact Mass | 221.214349865 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.8683 | 86.83% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.8492 | 84.92% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9554 | 95.54% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7516 | 75.16% |
| P-glycoprotein inhibitior | - | 0.9735 | 97.35% |
| P-glycoprotein substrate | - | 0.8404 | 84.04% |
| CYP3A4 substrate | - | 0.5438 | 54.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4379 | 43.79% |
| CYP3A4 inhibition | - | 0.8421 | 84.21% |
| CYP2C9 inhibition | - | 0.8433 | 84.33% |
| CYP2C19 inhibition | - | 0.8539 | 85.39% |
| CYP2D6 inhibition | - | 0.7640 | 76.40% |
| CYP1A2 inhibition | - | 0.7929 | 79.29% |
| CYP2C8 inhibition | - | 0.7651 | 76.51% |
| CYP inhibitory promiscuity | - | 0.6487 | 64.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5890 | 58.90% |
| Eye corrosion | - | 0.9102 | 91.02% |
| Eye irritation | - | 0.7346 | 73.46% |
| Skin irritation | + | 0.5673 | 56.73% |
| Skin corrosion | + | 0.5647 | 56.47% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4821 | 48.21% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.6373 | 63.73% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6957 | 69.57% |
| Acute Oral Toxicity (c) | III | 0.6336 | 63.36% |
| Estrogen receptor binding | - | 0.8625 | 86.25% |
| Androgen receptor binding | - | 0.8203 | 82.03% |
| Thyroid receptor binding | - | 0.5874 | 58.74% |
| Glucocorticoid receptor binding | + | 0.5542 | 55.42% |
| Aromatase binding | - | 0.7476 | 74.76% |
| PPAR gamma | - | 0.5174 | 51.74% |
| Honey bee toxicity | - | 0.9241 | 92.41% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 95.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.95% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.81% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.29% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.58% | 95.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.11% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.49% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14658571 |
| LOTUS | LTS0049292 |
| wikiData | Q105232296 |