Methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)acetate
| Internal ID | 8fcdea11-67fc-491f-93fd-60aa18bacc41 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O5/c1-5-6(2)9(12,14-8(5)11)4-7(10)13-3/h12H,4H2,1-3H3 |
| InChI Key | TXDSFGRWSIVPDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H12O5 |
| Molecular Weight | 200.19 g/mol |
| Exact Mass | 200.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9544 | 95.44% |
| Caco-2 | + | 0.7708 | 77.08% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6545 | 65.45% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8739 | 87.39% |
| P-glycoprotein inhibitior | - | 0.9496 | 94.96% |
| P-glycoprotein substrate | - | 0.9341 | 93.41% |
| CYP3A4 substrate | - | 0.5083 | 50.83% |
| CYP2C9 substrate | - | 0.8109 | 81.09% |
| CYP2D6 substrate | - | 0.8942 | 89.42% |
| CYP3A4 inhibition | - | 0.9027 | 90.27% |
| CYP2C9 inhibition | - | 0.9247 | 92.47% |
| CYP2C19 inhibition | - | 0.8873 | 88.73% |
| CYP2D6 inhibition | - | 0.9571 | 95.71% |
| CYP1A2 inhibition | - | 0.8812 | 88.12% |
| CYP2C8 inhibition | - | 0.9332 | 93.32% |
| CYP inhibitory promiscuity | - | 0.9224 | 92.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8753 | 87.53% |
| Carcinogenicity (trinary) | Non-required | 0.5516 | 55.16% |
| Eye corrosion | - | 0.9513 | 95.13% |
| Eye irritation | + | 0.5835 | 58.35% |
| Skin irritation | - | 0.5995 | 59.95% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6655 | 66.55% |
| Micronuclear | - | 0.6041 | 60.41% |
| Hepatotoxicity | + | 0.5153 | 51.53% |
| skin sensitisation | - | 0.7708 | 77.08% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7247 | 72.47% |
| Acute Oral Toxicity (c) | III | 0.5229 | 52.29% |
| Estrogen receptor binding | - | 0.8933 | 89.33% |
| Androgen receptor binding | - | 0.7528 | 75.28% |
| Thyroid receptor binding | - | 0.8015 | 80.15% |
| Glucocorticoid receptor binding | - | 0.9043 | 90.43% |
| Aromatase binding | - | 0.7286 | 72.86% |
| PPAR gamma | - | 0.8181 | 81.81% |
| Honey bee toxicity | - | 0.8719 | 87.19% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7258 | 72.58% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.65% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.67% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.01% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.55% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.60% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.94% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.76% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.01% | 98.95% |
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 | 163066141 |
| LOTUS | LTS0232219 |
| wikiData | Q104197904 |