(2E,6E)-10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
| Internal ID | 2111fb73-ef4a-4e06-9eff-6f9b368ac337 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (2E,6E)-10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid |
| SMILES (Canonical) | CC(=CCCC(=CC(=O)O)C)CCC(=O)OC |
| SMILES (Isomeric) | C/C(=C\CC/C(=C/C(=O)O)/C)/CCC(=O)OC |
| InChI | InChI=1S/C13H20O4/c1-10(7-8-13(16)17-3)5-4-6-11(2)9-12(14)15/h5,9H,4,6-8H2,1-3H3,(H,14,15)/b10-5+,11-9+ |
| InChI Key | YGMFRMJDLJQZDH-WTIVLTGYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H20O4 |
| Molecular Weight | 240.29 g/mol |
| Exact Mass | 240.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9297 | 92.97% |
| Caco-2 | + | 0.7644 | 76.44% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7491 | 74.91% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9021 | 90.21% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4826 | 48.26% |
| P-glycoprotein inhibitior | - | 0.9668 | 96.68% |
| P-glycoprotein substrate | - | 0.9196 | 91.96% |
| CYP3A4 substrate | - | 0.5574 | 55.74% |
| CYP2C9 substrate | - | 0.5646 | 56.46% |
| CYP2D6 substrate | - | 0.9147 | 91.47% |
| CYP3A4 inhibition | - | 0.8978 | 89.78% |
| CYP2C9 inhibition | - | 0.8906 | 89.06% |
| CYP2C19 inhibition | - | 0.9076 | 90.76% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8016 | 80.16% |
| CYP2C8 inhibition | - | 0.9173 | 91.73% |
| CYP inhibitory promiscuity | - | 0.9209 | 92.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6838 | 68.38% |
| Carcinogenicity (trinary) | Non-required | 0.7676 | 76.76% |
| Eye corrosion | - | 0.8132 | 81.32% |
| Eye irritation | + | 0.6238 | 62.38% |
| Skin irritation | - | 0.6896 | 68.96% |
| Skin corrosion | - | 0.9934 | 99.34% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4469 | 44.69% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7599 | 75.99% |
| skin sensitisation | - | 0.6978 | 69.78% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.8486 | 84.86% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6169 | 61.69% |
| Acute Oral Toxicity (c) | III | 0.6058 | 60.58% |
| Estrogen receptor binding | - | 0.8457 | 84.57% |
| Androgen receptor binding | - | 0.7270 | 72.70% |
| Thyroid receptor binding | - | 0.7849 | 78.49% |
| Glucocorticoid receptor binding | - | 0.7343 | 73.43% |
| Aromatase binding | - | 0.7788 | 77.88% |
| PPAR gamma | - | 0.6114 | 61.14% |
| Honey bee toxicity | - | 0.7973 | 79.73% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 | 91.53% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.24% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.11% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.74% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.35% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.85% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.87% | 91.19% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.50% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.24% | 96.00% |
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 | 139591355 |
| LOTUS | LTS0140801 |
| wikiData | Q105348148 |