N-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]methanimine
| Internal ID | 09cda18e-62d1-45e4-81d0-c4fec0cf74bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | N-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]methanimine |
| SMILES (Canonical) | CC1=CCC(CC1)C(C)(CCC=C(C)C)N=C |
| SMILES (Isomeric) | CC1=CCC(CC1)C(C)(CCC=C(C)C)N=C |
| InChI | InChI=1S/C16H27N/c1-13(2)7-6-12-16(4,17-5)15-10-8-14(3)9-11-15/h7-8,15H,5-6,9-12H2,1-4H3 |
| InChI Key | VKLBSCHQOBWQJU-UHFFFAOYSA-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 | 5.60 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of N-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]methanimine](https://plantaedb.com/storage/docs/compounds/2023/11/n-6-methyl-2-4-methylcyclohex-3-en-1-ylhept-5-en-2-ylmethanimine.jpg "2D Structure of N-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]methanimine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.8759 | 87.59% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5408 | 54.08% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9067 | 90.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8210 | 82.10% |
| P-glycoprotein inhibitior | - | 0.9641 | 96.41% |
| P-glycoprotein substrate | - | 0.8395 | 83.95% |
| CYP3A4 substrate | + | 0.5189 | 51.89% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7438 | 74.38% |
| CYP3A4 inhibition | - | 0.7801 | 78.01% |
| CYP2C9 inhibition | - | 0.8547 | 85.47% |
| CYP2C19 inhibition | - | 0.8214 | 82.14% |
| CYP2D6 inhibition | - | 0.8367 | 83.67% |
| CYP1A2 inhibition | - | 0.7730 | 77.30% |
| CYP2C8 inhibition | - | 0.7101 | 71.01% |
| CYP inhibitory promiscuity | - | 0.6920 | 69.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5041 | 50.41% |
| Eye corrosion | - | 0.7698 | 76.98% |
| Eye irritation | + | 0.8496 | 84.96% |
| Skin irritation | + | 0.5873 | 58.73% |
| Skin corrosion | - | 0.6565 | 65.65% |
| Ames mutagenesis | - | 0.6732 | 67.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5512 | 55.12% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6967 | 69.67% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6004 | 60.04% |
| Acute Oral Toxicity (c) | III | 0.6817 | 68.17% |
| Estrogen receptor binding | - | 0.8144 | 81.44% |
| Androgen receptor binding | - | 0.7588 | 75.88% |
| Thyroid receptor binding | - | 0.6600 | 66.00% |
| Glucocorticoid receptor binding | - | 0.4792 | 47.92% |
| Aromatase binding | - | 0.7683 | 76.83% |
| PPAR gamma | - | 0.6115 | 61.15% |
| Honey bee toxicity | - | 0.8400 | 84.00% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 96.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.62% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.12% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.99% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.97% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.72% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.91% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.01% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163075981 |
| LOTUS | LTS0165468 |
| wikiData | Q105287840 |