3-Methyl-4-tetradecyl-2,5-furandione
| Internal ID | 290d03c6-60f5-4b78-9a49-e07aaa778ac3 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-methyl-4-tetradecylfuran-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18(20)22-19(17)21/h3-15H2,1-2H3 |
| InChI Key | MTXAAHDAKIGAJG-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C19H32O3 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| 150240-39-4 |
| 3-Methyl-4-tetradecyl-2,5-furandione |
| 3-METHYL-4-TETRADECYLFURAN-2,5-DIONE |
| ChaetomellicAcidAAnhydride-d3 |
| SCHEMBL6238660 |
| DTXSID50471140 |
| CHEBI:188758 |
| 3-methyl-4-tetradecyluran-2,5-dione |
| FT-0664500 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8069 | 80.69% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5962 | 59.62% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6394 | 63.94% |
| P-glycoprotein inhibitior | - | 0.6632 | 66.32% |
| P-glycoprotein substrate | - | 0.9312 | 93.12% |
| CYP3A4 substrate | - | 0.5831 | 58.31% |
| CYP2C9 substrate | + | 0.6202 | 62.02% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.8417 | 84.17% |
| CYP2C9 inhibition | - | 0.8124 | 81.24% |
| CYP2C19 inhibition | - | 0.6714 | 67.14% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | + | 0.5483 | 54.83% |
| CYP2C8 inhibition | - | 0.9056 | 90.56% |
| CYP inhibitory promiscuity | - | 0.7507 | 75.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6249 | 62.49% |
| Eye corrosion | - | 0.8104 | 81.04% |
| Eye irritation | + | 0.9239 | 92.39% |
| Skin irritation | + | 0.6861 | 68.61% |
| Skin corrosion | - | 0.8500 | 85.00% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7489 | 74.89% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5683 | 56.83% |
| skin sensitisation | - | 0.6929 | 69.29% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6314 | 63.14% |
| Acute Oral Toxicity (c) | III | 0.7282 | 72.82% |
| Estrogen receptor binding | - | 0.8095 | 80.95% |
| Androgen receptor binding | - | 0.4903 | 49.03% |
| Thyroid receptor binding | - | 0.5497 | 54.97% |
| Glucocorticoid receptor binding | - | 0.7189 | 71.89% |
| Aromatase binding | - | 0.8144 | 81.44% |
| PPAR gamma | + | 0.6061 | 60.61% |
| Honey bee toxicity | - | 0.9879 | 98.79% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7798 | 77.98% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.18% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.90% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.79% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.77% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 91.62% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.34% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.94% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.19% | 95.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.83% | 93.31% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.36% | 94.80% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.48% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11722830 |
| LOTUS | LTS0217621 |
| wikiData | Q82299571 |