(2R,3S)-1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione
| Internal ID | bdaf884e-073b-483e-b946-6a0c30ed6fc2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (2R,3S)-1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O6/c13-9(7-3-1-5-17-7)11(15)12(16)10(14)8-4-2-6-18-8/h1-6,11-12,15-16H/t11-,12+ |
| InChI Key | WKABGMSYQRAOHT-TXEJJXNPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H10O6 |
| Molecular Weight | 250.20 g/mol |
| Exact Mass | 250.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8162 | 81.62% |
| Caco-2 | - | 0.5267 | 52.67% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7643 | 76.43% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9524 | 95.24% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8892 | 88.92% |
| P-glycoprotein inhibitior | - | 0.8760 | 87.60% |
| P-glycoprotein substrate | - | 0.9862 | 98.62% |
| CYP3A4 substrate | - | 0.7008 | 70.08% |
| CYP2C9 substrate | - | 0.8102 | 81.02% |
| CYP2D6 substrate | - | 0.7944 | 79.44% |
| CYP3A4 inhibition | - | 0.9229 | 92.29% |
| CYP2C9 inhibition | - | 0.8830 | 88.30% |
| CYP2C19 inhibition | - | 0.8860 | 88.60% |
| CYP2D6 inhibition | - | 0.9477 | 94.77% |
| CYP1A2 inhibition | + | 0.5106 | 51.06% |
| CYP2C8 inhibition | - | 0.9596 | 95.96% |
| CYP inhibitory promiscuity | - | 0.9331 | 93.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7743 | 77.43% |
| Carcinogenicity (trinary) | Non-required | 0.5128 | 51.28% |
| Eye corrosion | - | 0.9402 | 94.02% |
| Eye irritation | + | 0.7180 | 71.80% |
| Skin irritation | - | 0.5660 | 56.60% |
| Skin corrosion | - | 0.8842 | 88.42% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7655 | 76.55% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8169 | 81.69% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6185 | 61.85% |
| Acute Oral Toxicity (c) | III | 0.5075 | 50.75% |
| Estrogen receptor binding | - | 0.6181 | 61.81% |
| Androgen receptor binding | - | 0.7635 | 76.35% |
| Thyroid receptor binding | - | 0.6641 | 66.41% |
| Glucocorticoid receptor binding | - | 0.5068 | 50.68% |
| Aromatase binding | - | 0.4923 | 49.23% |
| PPAR gamma | + | 0.6001 | 60.01% |
| Honey bee toxicity | - | 0.9662 | 96.62% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.6566 | 65.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.68% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.05% | 99.17% |
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 | 162883428 |
| LOTUS | LTS0183897 |
| wikiData | Q103817167 |