furan-3-ylmethyl (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate
| Internal ID | 4324131a-4235-4c59-a4c3-002f5d05120e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | furan-3-ylmethyl (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-15(2)10-19(21)11-16(3)6-5-7-17(4)12-20(22)24-14-18-8-9-23-13-18/h6,8-9,12-13,15H,5,7,10-11,14H2,1-4H3/b16-6+,17-12+ |
| InChI Key | MDTMZPYAXNHSOT-ZRUMGPRBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.5640 | 56.40% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7915 | 79.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8336 | 83.36% |
| OATP1B3 inhibitior | + | 0.9139 | 91.39% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9012 | 90.12% |
| P-glycoprotein inhibitior | - | 0.5275 | 52.75% |
| P-glycoprotein substrate | - | 0.6876 | 68.76% |
| CYP3A4 substrate | + | 0.5840 | 58.40% |
| CYP2C9 substrate | + | 0.6216 | 62.16% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | - | 0.5859 | 58.59% |
| CYP2C9 inhibition | + | 0.5171 | 51.71% |
| CYP2C19 inhibition | - | 0.5456 | 54.56% |
| CYP2D6 inhibition | - | 0.8697 | 86.97% |
| CYP1A2 inhibition | + | 0.5526 | 55.26% |
| CYP2C8 inhibition | - | 0.7119 | 71.19% |
| CYP inhibitory promiscuity | - | 0.5516 | 55.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7928 | 79.28% |
| Carcinogenicity (trinary) | Non-required | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9459 | 94.59% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.6550 | 65.50% |
| Skin corrosion | - | 0.9708 | 97.08% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8954 | 89.54% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | - | 0.8084 | 80.84% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5730 | 57.30% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5712 | 57.12% |
| Acute Oral Toxicity (c) | III | 0.6427 | 64.27% |
| Estrogen receptor binding | + | 0.6266 | 62.66% |
| Androgen receptor binding | + | 0.5261 | 52.61% |
| Thyroid receptor binding | + | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | + | 0.7708 | 77.08% |
| Aromatase binding | - | 0.6082 | 60.82% |
| PPAR gamma | + | 0.6014 | 60.14% |
| Honey bee toxicity | - | 0.8055 | 80.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.72% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.95% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.39% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.59% | 92.51% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.45% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.40% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.70% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.49% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23247595 |
| LOTUS | LTS0252801 |
| wikiData | Q105161950 |