3-[11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2-hydroxy-2H-furan-5-one
| Internal ID | 47fd6f99-378a-45fa-a06a-fee8818418e8 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-[11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2-hydroxy-2H-furan-5-one |
| SMILES (Canonical) | CC(CCCC1=COC=C1)CC(CC(=CCCC2=CC(=O)OC2O)C)O |
| SMILES (Isomeric) | CC(CCCC1=COC=C1)CC(CC(=CCCC2=CC(=O)OC2O)C)O |
| InChI | InChI=1S/C21H30O5/c1-15(5-3-7-17-9-10-25-14-17)11-19(22)12-16(2)6-4-8-18-13-20(23)26-21(18)24/h6,9-10,13-15,19,21-22,24H,3-5,7-8,11-12H2,1-2H3 |
| InChI Key | NVFZWTRCRQELPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 3-[11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2-hydroxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-11-furan-3-yl-6-hydroxy-48-dimethylundec-3-enyl-2-hydroxy-2h-furan-5-one.jpg "2D Structure of 3-[11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2-hydroxy-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | - | 0.6081 | 60.81% |
| Blood Brain Barrier | + | 0.5355 | 53.55% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7436 | 74.36% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.7348 | 73.48% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8070 | 80.70% |
| BSEP inhibitior | + | 0.8797 | 87.97% |
| P-glycoprotein inhibitior | - | 0.4832 | 48.32% |
| P-glycoprotein substrate | + | 0.6203 | 62.03% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.5874 | 58.74% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.5445 | 54.45% |
| CYP2C9 inhibition | - | 0.8559 | 85.59% |
| CYP2C19 inhibition | - | 0.7315 | 73.15% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | - | 0.6858 | 68.58% |
| CYP2C8 inhibition | - | 0.7387 | 73.87% |
| CYP inhibitory promiscuity | - | 0.8455 | 84.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.5664 | 56.64% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9604 | 96.04% |
| Skin irritation | - | 0.5960 | 59.60% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4030 | 40.30% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8151 | 81.51% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7299 | 72.99% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6606 | 66.06% |
| Acute Oral Toxicity (c) | II | 0.3680 | 36.80% |
| Estrogen receptor binding | + | 0.7472 | 74.72% |
| Androgen receptor binding | + | 0.5266 | 52.66% |
| Thyroid receptor binding | + | 0.6615 | 66.15% |
| Glucocorticoid receptor binding | + | 0.7193 | 71.93% |
| Aromatase binding | + | 0.5391 | 53.91% |
| PPAR gamma | + | 0.6170 | 61.70% |
| Honey bee toxicity | - | 0.8349 | 83.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 98.77% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.90% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.33% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.99% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.83% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.33% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.70% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.11% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.66% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.07% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.05% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.03% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.25% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.14% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051391 |
| LOTUS | LTS0003915 |
| wikiData | Q105186223 |