10-Methyldodec-2-en-4-olide
| Internal ID | 2f21c60c-9324-4fea-9487-57e0ac08524f |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-(6-methyloctyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O2/c1-3-11(2)7-5-4-6-8-12-9-10-13(14)15-12/h9-12H,3-8H2,1-2H3 |
| InChI Key | OFMQUACVCCNBRR-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C13H22O2 |
| Molecular Weight | 210.31 g/mol |
| Exact Mass | 210.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| 2-(6-methyloctyl)-2H-furan-5-one |
| 874359-15-6 |
| 5-(6-methyloctyl)-2(5H)-furanone |
| SCHEMBL16431359 |
| OFMQUACVCCNBRR-UHFFFAOYSA-N |
| BS-1584 |
| PD069451 |
| 10-Methyldodec-2-en-4-olide; 5-(6-Methyloctyl)-2(5H)-furanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.9096 | 90.96% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.5762 | 57.62% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8931 | 89.31% |
| P-glycoprotein inhibitior | - | 0.9370 | 93.70% |
| P-glycoprotein substrate | - | 0.7816 | 78.16% |
| CYP3A4 substrate | - | 0.5332 | 53.32% |
| CYP2C9 substrate | - | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.8200 | 82.00% |
| CYP2C9 inhibition | - | 0.8961 | 89.61% |
| CYP2C19 inhibition | - | 0.6622 | 66.22% |
| CYP2D6 inhibition | - | 0.9224 | 92.24% |
| CYP1A2 inhibition | - | 0.5565 | 55.65% |
| CYP2C8 inhibition | - | 0.9458 | 94.58% |
| CYP inhibitory promiscuity | - | 0.8083 | 80.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6719 | 67.19% |
| Eye corrosion | - | 0.5805 | 58.05% |
| Eye irritation | + | 0.7460 | 74.60% |
| Skin irritation | + | 0.6694 | 66.94% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5196 | 51.96% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.6550 | 65.50% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5729 | 57.29% |
| Acute Oral Toxicity (c) | III | 0.7649 | 76.49% |
| Estrogen receptor binding | - | 0.7988 | 79.88% |
| Androgen receptor binding | - | 0.8075 | 80.75% |
| Thyroid receptor binding | - | 0.5853 | 58.53% |
| Glucocorticoid receptor binding | - | 0.5810 | 58.10% |
| Aromatase binding | - | 0.7693 | 76.93% |
| PPAR gamma | - | 0.6206 | 62.06% |
| Honey bee toxicity | - | 0.9494 | 94.94% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9437 | 94.37% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.76% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.53% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.90% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.77% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.49% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21778198 |
| LOTUS | LTS0178773 |
| wikiData | Q77379065 |