7-Hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one
| Internal ID | e5686ad0-6047-4d6e-8bae-ffcd168179cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3 |
| InChI Key | FYSHMUOWDDFTQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O2 |
| Molecular Weight | 254.41 g/mol |
| Exact Mass | 254.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8883 | 88.83% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4764 | 47.64% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5859 | 58.59% |
| P-glycoprotein inhibitior | - | 0.8518 | 85.18% |
| P-glycoprotein substrate | - | 0.8709 | 87.09% |
| CYP3A4 substrate | - | 0.5925 | 59.25% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.8349 | 83.49% |
| CYP2C9 inhibition | - | 0.8835 | 88.35% |
| CYP2C19 inhibition | - | 0.8691 | 86.91% |
| CYP2D6 inhibition | - | 0.9042 | 90.42% |
| CYP1A2 inhibition | - | 0.7723 | 77.23% |
| CYP2C8 inhibition | - | 0.9004 | 90.04% |
| CYP inhibitory promiscuity | - | 0.7435 | 74.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6130 | 61.30% |
| Eye corrosion | + | 0.4756 | 47.56% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | + | 0.6601 | 66.01% |
| Skin corrosion | - | 0.7074 | 70.74% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5250 | 52.50% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.8520 | 85.20% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6829 | 68.29% |
| Acute Oral Toxicity (c) | III | 0.8550 | 85.50% |
| Estrogen receptor binding | - | 0.6412 | 64.12% |
| Androgen receptor binding | - | 0.5535 | 55.35% |
| Thyroid receptor binding | + | 0.6166 | 61.66% |
| Glucocorticoid receptor binding | - | 0.5928 | 59.28% |
| Aromatase binding | - | 0.7362 | 73.62% |
| PPAR gamma | - | 0.7160 | 71.60% |
| Honey bee toxicity | - | 0.9085 | 90.85% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.7633 | 76.33% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.56% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.52% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.93% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.34% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.61% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.65% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.65% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.23% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.45% | 94.73% |
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 | 163049175 |
| LOTUS | LTS0031511 |
| wikiData | Q104166911 |