6-Butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
| Internal ID | a9eff3bc-28fb-4405-8e21-11ddeb9b2ef5 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione |
| SMILES (Canonical) | CCCCC1C2C(C(C(=O)O2)C)C(=O)O1 |
| SMILES (Isomeric) | CCCCC1C2C(C(C(=O)O2)C)C(=O)O1 |
| InChI | InChI=1S/C11H16O4/c1-3-4-5-7-9-8(11(13)14-7)6(2)10(12)15-9/h6-9H,3-5H2,1-2H3 |
| InChI Key | AKGDZWRMFDLKFE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16O4 |
| Molecular Weight | 212.24 g/mol |
| Exact Mass | 212.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-Butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-butyl-3-methyl-33a66a-tetrahydrofuro23-cfuran-24-dione.jpg "2D Structure of 6-Butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9800 | 98.00% |
| Caco-2 | + | 0.5550 | 55.50% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5770 | 57.70% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | - | 0.8766 | 87.66% |
| P-glycoprotein substrate | - | 0.7635 | 76.35% |
| CYP3A4 substrate | - | 0.5930 | 59.30% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | - | 0.8874 | 88.74% |
| CYP2C9 inhibition | - | 0.9272 | 92.72% |
| CYP2C19 inhibition | - | 0.8774 | 87.74% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.6981 | 69.81% |
| CYP2C8 inhibition | - | 0.9380 | 93.80% |
| CYP inhibitory promiscuity | - | 0.9667 | 96.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6088 | 60.88% |
| Eye corrosion | - | 0.9154 | 91.54% |
| Eye irritation | - | 0.5433 | 54.33% |
| Skin irritation | - | 0.6209 | 62.09% |
| Skin corrosion | - | 0.6173 | 61.73% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7782 | 77.82% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8082 | 80.82% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.8348 | 83.48% |
| Acute Oral Toxicity (c) | III | 0.5843 | 58.43% |
| Estrogen receptor binding | + | 0.5526 | 55.26% |
| Androgen receptor binding | - | 0.5825 | 58.25% |
| Thyroid receptor binding | - | 0.6692 | 66.92% |
| Glucocorticoid receptor binding | - | 0.6916 | 69.16% |
| Aromatase binding | - | 0.8975 | 89.75% |
| PPAR gamma | - | 0.7980 | 79.80% |
| Honey bee toxicity | - | 0.9465 | 94.65% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7804 | 78.04% |
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 | 93.34% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.12% | 91.11% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.70% | 91.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.28% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14635158 |
| LOTUS | LTS0115033 |
| wikiData | Q104913634 |