(5E)-6,10-dimethylundeca-5,9-diene-2,8-dione
| Internal ID | 6d6d5da2-fa46-426e-8d37-8dff89c572d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (5E)-6,10-dimethylundeca-5,9-diene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3/b11-6+ |
| InChI Key | NUIWGACHQJGHHS-IZZDOVSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O2 |
| Molecular Weight | 208.30 g/mol |
| Exact Mass | 208.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.8765 | 87.65% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4959 | 49.59% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8121 | 81.21% |
| P-glycoprotein inhibitior | - | 0.9732 | 97.32% |
| P-glycoprotein substrate | - | 0.8964 | 89.64% |
| CYP3A4 substrate | - | 0.5974 | 59.74% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.9231 | 92.31% |
| CYP2C9 inhibition | - | 0.8512 | 85.12% |
| CYP2C19 inhibition | - | 0.8480 | 84.80% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.5781 | 57.81% |
| CYP2C8 inhibition | - | 0.9718 | 97.18% |
| CYP inhibitory promiscuity | - | 0.7889 | 78.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | + | 0.5943 | 59.43% |
| Eye irritation | + | 0.9205 | 92.05% |
| Skin irritation | + | 0.7220 | 72.20% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7235 | 72.35% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.8573 | 85.73% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6234 | 62.34% |
| Acute Oral Toxicity (c) | III | 0.8338 | 83.38% |
| Estrogen receptor binding | - | 0.9152 | 91.52% |
| Androgen receptor binding | - | 0.8508 | 85.08% |
| Thyroid receptor binding | - | 0.9048 | 90.48% |
| Glucocorticoid receptor binding | - | 0.6813 | 68.13% |
| Aromatase binding | - | 0.9240 | 92.40% |
| PPAR gamma | - | 0.8321 | 83.21% |
| Honey bee toxicity | - | 0.8884 | 88.84% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9390 | 93.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.10% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.53% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.69% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.12% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.92% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.56% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.13% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21775089 |
| LOTUS | LTS0234632 |
| wikiData | Q105185892 |