5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
| Internal ID | 7ebc3486-0185-4ab0-a891-f28d0f383199 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O3/c1-6-10-11-17(7-2)12-16(5)14-20(8-3)15-21(9-4)18(23-20)13-19(22)24-21/h16-18H,6-15H2,1-5H3 |
| InChI Key | FGLNXNIBANRHRG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H38O3 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/56a-diethyl-5-4-ethyl-2-methyloctyl-3a6-dihydro-3h-furo32-bfuran-2-one.jpg "2D Structure of 5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.6972 | 69.72% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4668 | 46.68% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.8673 | 86.73% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7269 | 72.69% |
| P-glycoprotein inhibitior | - | 0.6695 | 66.95% |
| P-glycoprotein substrate | + | 0.5082 | 50.82% |
| CYP3A4 substrate | + | 0.5621 | 56.21% |
| CYP2C9 substrate | + | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.9162 | 91.62% |
| CYP2C9 inhibition | - | 0.8494 | 84.94% |
| CYP2C19 inhibition | - | 0.7348 | 73.48% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | - | 0.6657 | 66.57% |
| CYP2C8 inhibition | - | 0.7986 | 79.86% |
| CYP inhibitory promiscuity | - | 0.9517 | 95.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.9388 | 93.88% |
| Eye irritation | - | 0.6643 | 66.43% |
| Skin irritation | - | 0.6404 | 64.04% |
| Skin corrosion | - | 0.8592 | 85.92% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6860 | 68.60% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5239 | 52.39% |
| skin sensitisation | - | 0.6942 | 69.42% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.8177 | 81.77% |
| Acute Oral Toxicity (c) | III | 0.6589 | 65.89% |
| Estrogen receptor binding | + | 0.6089 | 60.89% |
| Androgen receptor binding | + | 0.7044 | 70.44% |
| Thyroid receptor binding | + | 0.6288 | 62.88% |
| Glucocorticoid receptor binding | + | 0.7173 | 71.73% |
| Aromatase binding | + | 0.5926 | 59.26% |
| PPAR gamma | + | 0.6728 | 67.28% |
| Honey bee toxicity | - | 0.8883 | 88.83% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8662 | 86.62% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.76% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.97% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.22% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.36% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.63% | 97.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.07% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.05% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.90% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.44% | 96.61% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.76% | 91.81% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.34% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.82% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.25% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.50% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.31% | 100.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.47% | 95.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.39% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.24% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.92% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.58% | 99.23% |
| CHEMBL268 | P43235 | Cathepsin K | 80.13% | 96.85% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 75292418 |
| LOTUS | LTS0234428 |
| wikiData | Q104994956 |