(7R,8S)-4,7-dimethoxy-7,8-dimethyl-5,8-dihydropyrano[4,3-b]pyran-2-one
| Internal ID | d5b58dc9-dcc8-4122-8a22-08460af8e432 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (7R,8S)-4,7-dimethoxy-7,8-dimethyl-5,8-dihydropyrano[4,3-b]pyran-2-one |
| SMILES (Canonical) | CC1C2=C(COC1(C)OC)C(=CC(=O)O2)OC |
| SMILES (Isomeric) | C[C@H]1C2=C(CO[C@@]1(C)OC)C(=CC(=O)O2)OC |
| InChI | InChI=1S/C12H16O5/c1-7-11-8(6-16-12(7,2)15-4)9(14-3)5-10(13)17-11/h5,7H,6H2,1-4H3/t7-,12+/m0/s1 |
| InChI Key | CGUPHDUDDLOQFJ-JVXZTZIISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H16O5 |
| Molecular Weight | 240.25 g/mol |
| Exact Mass | 240.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (7R,8S)-4,7-dimethoxy-7,8-dimethyl-5,8-dihydropyrano[4,3-b]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7r8s-47-dimethoxy-78-dimethyl-58-dihydropyrano43-bpyran-2-one.jpg "2D Structure of (7R,8S)-4,7-dimethoxy-7,8-dimethyl-5,8-dihydropyrano[4,3-b]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.8309 | 83.09% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6075 | 60.75% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9541 | 95.41% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8149 | 81.49% |
| P-glycoprotein inhibitior | - | 0.8401 | 84.01% |
| P-glycoprotein substrate | - | 0.7212 | 72.12% |
| CYP3A4 substrate | + | 0.5348 | 53.48% |
| CYP2C9 substrate | - | 0.6057 | 60.57% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.6823 | 68.23% |
| CYP2C9 inhibition | - | 0.8056 | 80.56% |
| CYP2C19 inhibition | - | 0.5579 | 55.79% |
| CYP2D6 inhibition | - | 0.9137 | 91.37% |
| CYP1A2 inhibition | + | 0.8125 | 81.25% |
| CYP2C8 inhibition | - | 0.8676 | 86.76% |
| CYP inhibitory promiscuity | - | 0.5744 | 57.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6582 | 65.82% |
| Eye corrosion | - | 0.9654 | 96.54% |
| Eye irritation | - | 0.8282 | 82.82% |
| Skin irritation | - | 0.7523 | 75.23% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5238 | 52.38% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5954 | 59.54% |
| Acute Oral Toxicity (c) | III | 0.4775 | 47.75% |
| Estrogen receptor binding | + | 0.5834 | 58.34% |
| Androgen receptor binding | - | 0.5381 | 53.81% |
| Thyroid receptor binding | - | 0.6509 | 65.09% |
| Glucocorticoid receptor binding | - | 0.5936 | 59.36% |
| Aromatase binding | - | 0.6333 | 63.33% |
| PPAR gamma | + | 0.7150 | 71.50% |
| Honey bee toxicity | - | 0.7942 | 79.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9352 | 93.52% |
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 | 97.68% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.80% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.29% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.22% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.45% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.94% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.54% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.25% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.71% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.20% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.98% | 97.14% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.76% | 95.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.31% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.12% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585322 |
| LOTUS | LTS0046113 |
| wikiData | Q77420163 |