(4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one
| Internal ID | 32d2836e-90b3-4102-bf78-6e19c5610b09 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | (4S)-4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one |
| SMILES (Canonical) | C1C=C2C(=CC(=O)O2)C(O1)O |
| SMILES (Isomeric) | C1C=C2C(=CC(=O)O2)[C@H](O1)O |
| InChI | InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/t7-/m0/s1 |
| InChI Key | ZRWPUFFVAOMMNM-ZETCQYMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H6O4 |
| Molecular Weight | 154.12 g/mol |
| Exact Mass | 154.02660867 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| I8L |
![2D Structure of (4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4s-4-oxidanyl-46-dihydrofuro32-cpyran-2-one.jpg "2D Structure of (4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.6414 | 64.14% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7358 | 73.58% |
| OATP2B1 inhibitior | - | 0.8654 | 86.54% |
| OATP1B1 inhibitior | + | 0.9486 | 94.86% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9427 | 94.27% |
| P-glycoprotein inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein substrate | - | 0.9585 | 95.85% |
| CYP3A4 substrate | - | 0.6024 | 60.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.8356 | 83.56% |
| CYP2C9 inhibition | - | 0.8138 | 81.38% |
| CYP2C19 inhibition | - | 0.8083 | 80.83% |
| CYP2D6 inhibition | - | 0.8775 | 87.75% |
| CYP1A2 inhibition | - | 0.5395 | 53.95% |
| CYP2C8 inhibition | - | 0.9618 | 96.18% |
| CYP inhibitory promiscuity | - | 0.8824 | 88.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7087 | 70.87% |
| Eye corrosion | - | 0.8510 | 85.10% |
| Eye irritation | + | 0.9559 | 95.59% |
| Skin irritation | - | 0.5245 | 52.45% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8468 | 84.68% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7800 | 78.00% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6158 | 61.58% |
| Acute Oral Toxicity (c) | I | 0.7745 | 77.45% |
| Estrogen receptor binding | - | 0.7463 | 74.63% |
| Androgen receptor binding | - | 0.7691 | 76.91% |
| Thyroid receptor binding | - | 0.7247 | 72.47% |
| Glucocorticoid receptor binding | - | 0.8104 | 81.04% |
| Aromatase binding | - | 0.8811 | 88.11% |
| PPAR gamma | - | 0.7075 | 70.75% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6683 | 66.83% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.30% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.25% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.67% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.85% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.99% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.47% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 7059600 |
| LOTUS | LTS0221879 |
| wikiData | Q105382294 |