(3-Methylidenefuran-2-yl) 3,7,11-trimethyl-9-oxododeca-2,6-dienoate
| Internal ID | ed8092c6-659a-40bd-92b6-04c3f6314809 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3-methylidenefuran-2-yl) 3,7,11-trimethyl-9-oxododeca-2,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-14(2)11-18(21)12-15(3)7-6-8-16(4)13-19(22)24-20-17(5)9-10-23-20/h7,9-10,13-14,20H,5-6,8,11-12H2,1-4H3 |
| InChI Key | IDGKIEFBABVJOG-UHFFFAOYSA-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) | 52.60 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.5562 | 55.62% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7410 | 74.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8519 | 85.19% |
| OATP1B3 inhibitior | - | 0.2410 | 24.10% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5610 | 56.10% |
| P-glycoprotein inhibitior | - | 0.6596 | 65.96% |
| P-glycoprotein substrate | - | 0.6389 | 63.89% |
| CYP3A4 substrate | + | 0.6124 | 61.24% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8936 | 89.36% |
| CYP3A4 inhibition | - | 0.6319 | 63.19% |
| CYP2C9 inhibition | - | 0.7539 | 75.39% |
| CYP2C19 inhibition | - | 0.5654 | 56.54% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.5620 | 56.20% |
| CYP2C8 inhibition | - | 0.7824 | 78.24% |
| CYP inhibitory promiscuity | - | 0.8116 | 81.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6764 | 67.64% |
| Eye corrosion | - | 0.9478 | 94.78% |
| Eye irritation | - | 0.8447 | 84.47% |
| Skin irritation | - | 0.5195 | 51.95% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7794 | 77.94% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7857 | 78.57% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4616 | 46.16% |
| Acute Oral Toxicity (c) | III | 0.6229 | 62.29% |
| Estrogen receptor binding | - | 0.6708 | 67.08% |
| Androgen receptor binding | - | 0.5052 | 50.52% |
| Thyroid receptor binding | + | 0.6477 | 64.77% |
| Glucocorticoid receptor binding | + | 0.5568 | 55.68% |
| Aromatase binding | - | 0.5973 | 59.73% |
| PPAR gamma | + | 0.5185 | 51.85% |
| Honey bee toxicity | - | 0.6304 | 63.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.18% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.65% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.40% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.97% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.88% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.98% | 83.57% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.70% | 83.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.47% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.98% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.97% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.27% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.17% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.47% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74028394 |
| LOTUS | LTS0121161 |
| wikiData | Q105111338 |