5-Hydroxy-7-methoxy-2-methyl-6-[2-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)ethyl]chromen-4-one
| Internal ID | 876f3b96-dbc9-4c8f-b17c-e6160a2abb6f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5-hydroxy-7-methoxy-2-methyl-6-[2-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)ethyl]chromen-4-one |
| SMILES (Canonical) | CC1CC(=O)C=C(O1)CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC |
| SMILES (Isomeric) | CC1CC(=O)C=C(O1)CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC |
| InChI | InChI=1S/C19H20O6/c1-10-6-12(20)8-13(24-10)4-5-14-16(23-3)9-17-18(19(14)22)15(21)7-11(2)25-17/h7-10,22H,4-6H2,1-3H3 |
| InChI Key | FFCFVSMYTTVAHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O6 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.01 |
| 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-[2-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)ethyl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-7-methoxy-2-methyl-6-2-2-methyl-4-oxo-23-dihydropyran-6-ylethylchromen-4-one.jpg "2D Structure of 5-Hydroxy-7-methoxy-2-methyl-6-[2-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)ethyl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9558 | 95.58% |
| Caco-2 | + | 0.7110 | 71.10% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8492 | 84.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | + | 0.8888 | 88.88% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6813 | 68.13% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5461 | 54.61% |
| CYP3A4 substrate | + | 0.6184 | 61.84% |
| CYP2C9 substrate | - | 0.7683 | 76.83% |
| CYP2D6 substrate | - | 0.8331 | 83.31% |
| CYP3A4 inhibition | - | 0.8500 | 85.00% |
| CYP2C9 inhibition | - | 0.7978 | 79.78% |
| CYP2C19 inhibition | - | 0.6828 | 68.28% |
| CYP2D6 inhibition | - | 0.8863 | 88.63% |
| CYP1A2 inhibition | + | 0.6560 | 65.60% |
| CYP2C8 inhibition | - | 0.5832 | 58.32% |
| CYP inhibitory promiscuity | - | 0.6356 | 63.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6607 | 66.07% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8908 | 89.08% |
| Skin irritation | - | 0.8034 | 80.34% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | + | 0.5136 | 51.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7673 | 76.73% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8533 | 85.33% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9025 | 90.25% |
| Acute Oral Toxicity (c) | I | 0.3304 | 33.04% |
| Estrogen receptor binding | + | 0.7793 | 77.93% |
| Androgen receptor binding | + | 0.6990 | 69.90% |
| Thyroid receptor binding | - | 0.5782 | 57.82% |
| Glucocorticoid receptor binding | + | 0.7957 | 79.57% |
| Aromatase binding | + | 0.6014 | 60.14% |
| PPAR gamma | + | 0.7056 | 70.56% |
| Honey bee toxicity | - | 0.6939 | 69.39% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9786 | 97.86% |
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 | 98.71% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.04% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.28% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.27% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.30% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.01% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.15% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.30% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.21% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.32% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.01% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.75% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.20% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.74% | 92.94% |
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 | 85318067 |
| LOTUS | LTS0009172 |
| wikiData | Q104994340 |