5-hydroxy-7-methoxy-2-methyl-6-[(2R)-2-[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]propyl]chromen-4-one
| Internal ID | 504db980-b8a7-4a65-85b6-a3862446c1be |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5-hydroxy-7-methoxy-2-methyl-6-[(2R)-2-[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]propyl]chromen-4-one |
| SMILES (Canonical) | CC1CC(=O)C=C(O1)C(C)CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC |
| SMILES (Isomeric) | C[C@H]1CC(=O)C=C(O1)[C@H](C)CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC |
| InChI | InChI=1S/C20H22O6/c1-10(16-8-13(21)6-11(2)25-16)5-14-17(24-4)9-18-19(20(14)23)15(22)7-12(3)26-18/h7-11,23H,5-6H2,1-4H3/t10-,11+/m1/s1 |
| InChI Key | GFQUJIAHKWWWGM-MNOVXSKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-7-methoxy-2-methyl-6-[(2R)-2-[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]propyl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/6c28a670-854d-11ee-be63-d1e503b52f2c.jpg "2D Structure of 5-hydroxy-7-methoxy-2-methyl-6-[(2R)-2-[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]propyl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.7704 | 77.04% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7410 | 74.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8408 | 84.08% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6480 | 64.80% |
| P-glycoprotein inhibitior | + | 0.7137 | 71.37% |
| P-glycoprotein substrate | + | 0.5273 | 52.73% |
| CYP3A4 substrate | + | 0.6033 | 60.33% |
| CYP2C9 substrate | - | 0.5561 | 55.61% |
| CYP2D6 substrate | - | 0.8321 | 83.21% |
| CYP3A4 inhibition | - | 0.7746 | 77.46% |
| CYP2C9 inhibition | - | 0.7619 | 76.19% |
| CYP2C19 inhibition | - | 0.6769 | 67.69% |
| CYP2D6 inhibition | - | 0.8804 | 88.04% |
| CYP1A2 inhibition | + | 0.5265 | 52.65% |
| CYP2C8 inhibition | - | 0.5706 | 57.06% |
| CYP inhibitory promiscuity | - | 0.5265 | 52.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5455 | 54.55% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.8166 | 81.66% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.5564 | 55.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7641 | 76.41% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8047 | 80.47% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9038 | 90.38% |
| Acute Oral Toxicity (c) | II | 0.3878 | 38.78% |
| Estrogen receptor binding | + | 0.7379 | 73.79% |
| Androgen receptor binding | + | 0.6784 | 67.84% |
| Thyroid receptor binding | + | 0.5283 | 52.83% |
| Glucocorticoid receptor binding | + | 0.7810 | 78.10% |
| Aromatase binding | + | 0.5495 | 54.95% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.8071 | 80.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 | 97.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.59% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.19% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.66% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.67% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.73% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.01% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.15% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.34% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.14% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.88% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.21% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.66% | 98.75% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.98% | 95.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.61% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.46% | 97.25% |
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 | 10451022 |
| LOTUS | LTS0204388 |
| wikiData | Q105007731 |