6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
| Internal ID | 239d9d13-622a-4c0e-833b-cd53ff47f38f |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione |
| SMILES (Canonical) | CCC1C2C(C(=C)C(=O)O2)C(=O)O1 |
| SMILES (Isomeric) | CCC1C2C(C(=C)C(=O)O2)C(=O)O1 |
| InChI | InChI=1S/C9H10O4/c1-3-5-7-6(9(11)12-5)4(2)8(10)13-7/h5-7H,2-3H2,1H3 |
| InChI Key | BHRJNZZWSGMQLJ-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 | 1.10 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-ethyl-3-methylidene-66a-dihydro-3ah-furo34-bfuran-24-dione.jpg "2D Structure of 6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.6161 | 61.61% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6205 | 62.05% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9748 | 97.48% |
| P-glycoprotein inhibitior | - | 0.8849 | 88.49% |
| P-glycoprotein substrate | - | 0.9537 | 95.37% |
| CYP3A4 substrate | - | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| 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 | - | 0.9464 | 94.64% |
| 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 | + | 0.6588 | 65.88% |
| Skin irritation | - | 0.5677 | 56.77% |
| Skin corrosion | - | 0.8134 | 81.34% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6783 | 67.83% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7552 | 75.52% |
| skin sensitisation | - | 0.5901 | 59.01% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7135 | 71.35% |
| Acute Oral Toxicity (c) | III | 0.5379 | 53.79% |
| Estrogen receptor binding | + | 0.6426 | 64.26% |
| Androgen receptor binding | - | 0.4907 | 49.07% |
| Thyroid receptor binding | - | 0.7228 | 72.28% |
| Glucocorticoid receptor binding | - | 0.8534 | 85.34% |
| Aromatase binding | - | 0.8436 | 84.36% |
| PPAR gamma | - | 0.7464 | 74.64% |
| Honey bee toxicity | - | 0.7202 | 72.02% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 92.12% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.09% | 94.73% |
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 | 85195065 |
| LOTUS | LTS0018148 |
| wikiData | Q103816749 |