4-Ethyl-3-methylenedihydrofuro[3,4-b]furan-2,6(3H,4H)-dione
| Internal ID | 09b8c272-3cf3-46fa-85ef-9942aea51ca8 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 4-ethyl-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione |
| SMILES (Canonical) | CCC1C2C(C(=O)O1)OC(=O)C2=C |
| SMILES (Isomeric) | CCC1C2C(C(=O)O1)OC(=O)C2=C |
| InChI | InChI=1S/C9H10O4/c1-3-5-6-4(2)8(10)13-7(6)9(11)12-5/h5-7H,2-3H2,1H3 |
| InChI Key | USWKEJMURBWWQX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 4-Ethyl-3-methylenedihydrofuro[3,4-b]furan-2,6(3H,4H)-dione # |
| Furo[3,4-b]furan-2,6(3H,4H)-dione, 4-ethyldihydro-3-methylene-, [3aR-(3a.alpha.,4.beta.,6a.alpha.)]- |
![2D Structure of 4-Ethyl-3-methylenedihydrofuro[3,4-b]furan-2,6(3H,4H)-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4-ethyl-3-methylenedihydrofuro34-bfuran-263h4h-dione.jpg "2D Structure of 4-Ethyl-3-methylenedihydrofuro[3,4-b]furan-2,6(3H,4H)-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.6539 | 65.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6205 | 62.05% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9311 | 93.11% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9716 | 97.16% |
| P-glycoprotein inhibitior | - | 0.9041 | 90.41% |
| P-glycoprotein substrate | - | 0.9430 | 94.30% |
| CYP3A4 substrate | - | 0.6502 | 65.02% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.8451 | 84.51% |
| CYP2C9 inhibition | - | 0.8218 | 82.18% |
| CYP2C19 inhibition | - | 0.7213 | 72.13% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.7378 | 73.78% |
| CYP2C8 inhibition | - | 0.9701 | 97.01% |
| CYP inhibitory promiscuity | - | 0.7970 | 79.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4538 | 45.38% |
| Eye corrosion | - | 0.8708 | 87.08% |
| Eye irritation | + | 0.6907 | 69.07% |
| Skin irritation | - | 0.5677 | 56.77% |
| Skin corrosion | - | 0.8134 | 81.34% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6991 | 69.91% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | - | 0.5901 | 59.01% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7940 | 79.40% |
| Acute Oral Toxicity (c) | III | 0.5379 | 53.79% |
| Estrogen receptor binding | - | 0.5558 | 55.58% |
| Androgen receptor binding | - | 0.6362 | 63.62% |
| Thyroid receptor binding | - | 0.7068 | 70.68% |
| Glucocorticoid receptor binding | - | 0.8678 | 86.78% |
| Aromatase binding | - | 0.8783 | 87.83% |
| PPAR gamma | - | 0.7911 | 79.11% |
| Honey bee toxicity | - | 0.8433 | 84.33% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9035 | 90.35% |
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 | 87.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.39% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 565879 |
| LOTUS | LTS0120057 |
| wikiData | Q104198859 |