6-(2-Hydroxy-3-methoxy-5-oxofuran-2-yl)-1,3,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-one
| Internal ID | cadf48a3-ad8a-41ae-bf80-fe215eaf5e4c |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 6-(2-hydroxy-3-methoxy-5-oxofuran-2-yl)-1,3,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-one |
| SMILES (Canonical) | CC1C2CC(C(C1=O)(O2)C)(C)C3(C(=CC(=O)O3)OC)O |
| SMILES (Isomeric) | CC1C2CC(C(C1=O)(O2)C)(C)C3(C(=CC(=O)O3)OC)O |
| InChI | InChI=1S/C14H18O6/c1-7-8-6-12(2,13(3,19-8)11(7)16)14(17)9(18-4)5-10(15)20-14/h5,7-8,17H,6H2,1-4H3 |
| InChI Key | KKQMOHLPZGGNPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O6 |
| Molecular Weight | 282.29 g/mol |
| Exact Mass | 282.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-(2-Hydroxy-3-methoxy-5-oxofuran-2-yl)-1,3,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-hydroxy-3-methoxy-5-oxofuran-2-yl-136-trimethyl-7-oxabicyclo221heptan-2-one.jpg "2D Structure of 6-(2-Hydroxy-3-methoxy-5-oxofuran-2-yl)-1,3,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.5085 | 50.85% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7045 | 70.45% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | - | 0.2439 | 24.39% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9329 | 93.29% |
| P-glycoprotein inhibitior | - | 0.8806 | 88.06% |
| P-glycoprotein substrate | - | 0.6915 | 69.15% |
| CYP3A4 substrate | + | 0.6004 | 60.04% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.7741 | 77.41% |
| CYP2C9 inhibition | - | 0.9088 | 90.88% |
| CYP2C19 inhibition | - | 0.9245 | 92.45% |
| CYP2D6 inhibition | - | 0.9673 | 96.73% |
| CYP1A2 inhibition | - | 0.9190 | 91.90% |
| CYP2C8 inhibition | - | 0.8606 | 86.06% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4178 | 41.78% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.8592 | 85.92% |
| Skin irritation | - | 0.6764 | 67.64% |
| Skin corrosion | - | 0.8933 | 89.33% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7951 | 79.51% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5852 | 58.52% |
| skin sensitisation | - | 0.7964 | 79.64% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6914 | 69.14% |
| Acute Oral Toxicity (c) | III | 0.4393 | 43.93% |
| Estrogen receptor binding | + | 0.6190 | 61.90% |
| Androgen receptor binding | + | 0.6998 | 69.98% |
| Thyroid receptor binding | - | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | - | 0.5843 | 58.43% |
| Aromatase binding | - | 0.5880 | 58.80% |
| PPAR gamma | - | 0.5381 | 53.81% |
| Honey bee toxicity | - | 0.8314 | 83.14% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9195 | 91.95% |
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 | 98.39% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.01% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.51% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.61% | 96.43% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.51% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.36% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.48% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.64% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.62% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.55% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.45% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163030310 |
| LOTUS | LTS0039439 |
| wikiData | Q104170362 |