10-Methylundec-2-en-4-olide
| Internal ID | b4b63dcf-4fa7-4428-97f3-edd8ed7802fc |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-(6-methylheptyl)-2H-furan-5-one |
| SMILES (Canonical) | CC(C)CCCCCC1C=CC(=O)O1 |
| SMILES (Isomeric) | CC(C)CCCCCC1C=CC(=O)O1 |
| InChI | InChI=1S/C12H20O2/c1-10(2)6-4-3-5-7-11-8-9-12(13)14-11/h8-11H,3-7H2,1-2H3 |
| InChI Key | MVMDDTZDLWMWNW-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H20O2 |
| Molecular Weight | 196.29 g/mol |
| Exact Mass | 196.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| SCHEMBL9991171 |
| |10-Methylundec-2-en-4-olide |
| MVMDDTZDLWMWNW-UHFFFAOYSA-N |
| BS-1263 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.9244 | 92.44% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4577 | 45.77% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.9236 | 92.36% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9491 | 94.91% |
| P-glycoprotein inhibitior | - | 0.9656 | 96.56% |
| P-glycoprotein substrate | - | 0.8113 | 81.13% |
| CYP3A4 substrate | - | 0.5322 | 53.22% |
| CYP2C9 substrate | - | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.9191 | 91.91% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.7133 | 71.33% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.7086 | 70.86% |
| CYP2C8 inhibition | - | 0.9772 | 97.72% |
| CYP inhibitory promiscuity | - | 0.8874 | 88.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6859 | 68.59% |
| Eye corrosion | + | 0.4796 | 47.96% |
| Eye irritation | + | 0.7477 | 74.77% |
| Skin irritation | + | 0.6035 | 60.35% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5207 | 52.07% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.6705 | 67.05% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8479 | 84.79% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5903 | 59.03% |
| Acute Oral Toxicity (c) | III | 0.7783 | 77.83% |
| Estrogen receptor binding | - | 0.9361 | 93.61% |
| Androgen receptor binding | - | 0.8462 | 84.62% |
| Thyroid receptor binding | - | 0.6557 | 65.57% |
| Glucocorticoid receptor binding | - | 0.6449 | 64.49% |
| Aromatase binding | - | 0.8636 | 86.36% |
| PPAR gamma | - | 0.7314 | 73.14% |
| Honey bee toxicity | - | 0.9412 | 94.12% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9329 | 93.29% |
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 | 96.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.79% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.98% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.84% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.45% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.63% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.96% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.69% | 99.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.51% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.03% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778197 |
| LOTUS | LTS0256382 |
| wikiData | Q75069675 |