6-Amino-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-3-en-2-ol
| Internal ID | 84cab271-4cac-46ff-8018-53fd79408ef0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-amino-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-3-en-2-ol |
| SMILES (Canonical) | CC1=CCC(CC1)C(C)(CC=CC(C)(C)O)N |
| SMILES (Isomeric) | CC1=CCC(CC1)C(C)(CC=CC(C)(C)O)N |
| InChI | InChI=1S/C15H27NO/c1-12-6-8-13(9-7-12)15(4,16)11-5-10-14(2,3)17/h5-6,10,13,17H,7-9,11,16H2,1-4H3 |
| InChI Key | GFOFMQYXBNROPZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H27NO |
| Molecular Weight | 237.38 g/mol |
| Exact Mass | 237.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.8278 | 82.78% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7110 | 71.10% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9391 | 93.91% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.4893 | 48.93% |
| P-glycoprotein inhibitior | - | 0.9610 | 96.10% |
| P-glycoprotein substrate | - | 0.8353 | 83.53% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.6817 | 68.17% |
| CYP3A4 inhibition | - | 0.8450 | 84.50% |
| CYP2C9 inhibition | - | 0.7104 | 71.04% |
| CYP2C19 inhibition | - | 0.8006 | 80.06% |
| CYP2D6 inhibition | - | 0.8173 | 81.73% |
| CYP1A2 inhibition | - | 0.8152 | 81.52% |
| CYP2C8 inhibition | - | 0.6789 | 67.89% |
| CYP inhibitory promiscuity | - | 0.5678 | 56.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.6214 | 62.14% |
| Eye corrosion | - | 0.9386 | 93.86% |
| Eye irritation | - | 0.9177 | 91.77% |
| Skin irritation | - | 0.5381 | 53.81% |
| Skin corrosion | - | 0.6884 | 68.84% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6087 | 60.87% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | + | 0.5542 | 55.42% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8165 | 81.65% |
| Acute Oral Toxicity (c) | III | 0.6885 | 68.85% |
| Estrogen receptor binding | - | 0.8122 | 81.22% |
| Androgen receptor binding | - | 0.8085 | 80.85% |
| Thyroid receptor binding | + | 0.5419 | 54.19% |
| Glucocorticoid receptor binding | - | 0.4734 | 47.34% |
| Aromatase binding | - | 0.7453 | 74.53% |
| PPAR gamma | - | 0.7021 | 70.21% |
| Honey bee toxicity | - | 0.9656 | 96.56% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9197 | 91.97% |
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 | 95.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.25% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.68% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.92% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.70% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.56% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.36% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73814548 |
| LOTUS | LTS0171221 |
| wikiData | Q105007671 |