6-Hydroxy-5,7,9-trimethyl-7,9-undecadien-4-one
| Internal ID | 9cc1b106-a867-4538-a185-fa44c2d0a438 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6-hydroxy-5,7,9-trimethylundeca-7,9-dien-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H24O2/c1-6-8-13(15)12(5)14(16)11(4)9-10(3)7-2/h7,9,12,14,16H,6,8H2,1-5H3 |
| InChI Key | DVSSWRPHWSGOFM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H24O2 |
| Molecular Weight | 224.34 g/mol |
| Exact Mass | 224.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.9109 | 91.09% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4081 | 40.81% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6679 | 66.79% |
| P-glycoprotein inhibitior | - | 0.9340 | 93.40% |
| P-glycoprotein substrate | - | 0.8070 | 80.70% |
| CYP3A4 substrate | - | 0.5951 | 59.51% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.7952 | 79.52% |
| CYP3A4 inhibition | - | 0.8551 | 85.51% |
| CYP2C9 inhibition | - | 0.9011 | 90.11% |
| CYP2C19 inhibition | - | 0.8129 | 81.29% |
| CYP2D6 inhibition | - | 0.9007 | 90.07% |
| CYP1A2 inhibition | - | 0.5932 | 59.32% |
| CYP2C8 inhibition | - | 0.9549 | 95.49% |
| CYP inhibitory promiscuity | - | 0.6334 | 63.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5948 | 59.48% |
| Eye corrosion | + | 0.4927 | 49.27% |
| Eye irritation | - | 0.8138 | 81.38% |
| Skin irritation | + | 0.7221 | 72.21% |
| Skin corrosion | - | 0.7312 | 73.12% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5294 | 52.94% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5252 | 52.52% |
| skin sensitisation | + | 0.7012 | 70.12% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6458 | 64.58% |
| Acute Oral Toxicity (c) | III | 0.7573 | 75.73% |
| Estrogen receptor binding | - | 0.8576 | 85.76% |
| Androgen receptor binding | - | 0.8904 | 89.04% |
| Thyroid receptor binding | - | 0.6865 | 68.65% |
| Glucocorticoid receptor binding | - | 0.8336 | 83.36% |
| Aromatase binding | - | 0.8409 | 84.09% |
| PPAR gamma | - | 0.7158 | 71.58% |
| Honey bee toxicity | - | 0.9288 | 92.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.6408 | 64.08% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.42% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.99% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.93% | 89.34% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.04% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.04% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.49% | 98.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.78% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.47% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.66% | 85.14% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.95% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.42% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75298246 |
| LOTUS | LTS0027750 |
| wikiData | Q104990335 |