(3-Methylidenefuran-2-yl) 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate
| Internal ID | bcbad184-6f81-4583-bcd5-1d85ba79edde |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (3-methylidenefuran-2-yl) 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O4/c1-14(10-18-11-16(3)13-23-18)6-5-7-15(2)12-19(21)24-20-17(4)8-9-22-20/h6,8-9,11-13,20H,4-5,7,10H2,1-3H3 |
| InChI Key | OADOLQVJFHCCSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 48.70 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.5599 | 55.99% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6511 | 65.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8397 | 83.97% |
| OATP1B3 inhibitior | + | 0.7888 | 78.88% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5756 | 57.56% |
| P-glycoprotein inhibitior | - | 0.5224 | 52.24% |
| P-glycoprotein substrate | - | 0.7571 | 75.71% |
| CYP3A4 substrate | + | 0.6217 | 62.17% |
| CYP2C9 substrate | + | 0.5984 | 59.84% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | + | 0.5733 | 57.33% |
| CYP2C9 inhibition | - | 0.7763 | 77.63% |
| CYP2C19 inhibition | - | 0.5124 | 51.24% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | + | 0.5649 | 56.49% |
| CYP2C8 inhibition | - | 0.5645 | 56.45% |
| CYP inhibitory promiscuity | - | 0.6153 | 61.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6277 | 62.77% |
| Eye corrosion | - | 0.9700 | 97.00% |
| Eye irritation | - | 0.8572 | 85.72% |
| Skin irritation | - | 0.6166 | 61.66% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9146 | 91.46% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.7897 | 78.97% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5830 | 58.30% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7210 | 72.10% |
| Acute Oral Toxicity (c) | III | 0.5560 | 55.60% |
| Estrogen receptor binding | - | 0.5486 | 54.86% |
| Androgen receptor binding | + | 0.6875 | 68.75% |
| Thyroid receptor binding | + | 0.5879 | 58.79% |
| Glucocorticoid receptor binding | + | 0.6870 | 68.70% |
| Aromatase binding | + | 0.5459 | 54.59% |
| PPAR gamma | + | 0.6815 | 68.15% |
| Honey bee toxicity | - | 0.6589 | 65.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5945 | 59.45% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 96.81% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.50% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.91% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.25% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.57% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.29% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.53% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.44% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.35% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.38% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71440470 |
| LOTUS | LTS0117535 |
| wikiData | Q105188628 |