2,7-dihydroxy-2-[(6-hydroxy-4-oxopyran-2-yl)methyl]-5-methyl-3H-chromen-4-one
| Internal ID | a48d6357-2929-4b99-b16d-3421799f8621 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2,7-dihydroxy-2-[(6-hydroxy-4-oxopyran-2-yl)methyl]-5-methyl-3H-chromen-4-one |
| SMILES (Canonical) | CC1=CC(=CC2=C1C(=O)CC(O2)(CC3=CC(=O)C=C(O3)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C(=O)CC(O2)(CC3=CC(=O)C=C(O3)O)O)O |
| InChI | InChI=1S/C16H14O7/c1-8-2-9(17)4-13-15(8)12(19)7-16(21,23-13)6-11-3-10(18)5-14(20)22-11/h2-5,17,20-21H,6-7H2,1H3 |
| InChI Key | UPCIFQHZBUREPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O7 |
| Molecular Weight | 318.28 g/mol |
| Exact Mass | 318.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2,7-dihydroxy-2-[(6-hydroxy-4-oxopyran-2-yl)methyl]-5-methyl-3H-chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/27-dihydroxy-2-6-hydroxy-4-oxopyran-2-ylmethyl-5-methyl-3h-chromen-4-one.jpg "2D Structure of 2,7-dihydroxy-2-[(6-hydroxy-4-oxopyran-2-yl)methyl]-5-methyl-3H-chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8272 | 82.72% |
| Caco-2 | + | 0.6478 | 64.78% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7869 | 78.69% |
| OATP2B1 inhibitior | - | 0.7082 | 70.82% |
| OATP1B1 inhibitior | + | 0.9103 | 91.03% |
| OATP1B3 inhibitior | + | 0.9652 | 96.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8768 | 87.68% |
| P-glycoprotein inhibitior | - | 0.8806 | 88.06% |
| P-glycoprotein substrate | - | 0.8268 | 82.68% |
| CYP3A4 substrate | + | 0.5629 | 56.29% |
| CYP2C9 substrate | + | 0.6121 | 61.21% |
| CYP2D6 substrate | - | 0.8434 | 84.34% |
| CYP3A4 inhibition | - | 0.7985 | 79.85% |
| CYP2C9 inhibition | - | 0.5430 | 54.30% |
| CYP2C19 inhibition | - | 0.9194 | 91.94% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.8898 | 88.98% |
| CYP2C8 inhibition | - | 0.6032 | 60.32% |
| CYP inhibitory promiscuity | - | 0.9175 | 91.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.5176 | 51.76% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.4810 | 48.10% |
| Skin irritation | - | 0.7070 | 70.70% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6049 | 60.49% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8902 | 89.02% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6954 | 69.54% |
| Acute Oral Toxicity (c) | II | 0.3398 | 33.98% |
| Estrogen receptor binding | + | 0.7535 | 75.35% |
| Androgen receptor binding | + | 0.6957 | 69.57% |
| Thyroid receptor binding | - | 0.6596 | 65.96% |
| Glucocorticoid receptor binding | + | 0.6430 | 64.30% |
| Aromatase binding | + | 0.7696 | 76.96% |
| PPAR gamma | + | 0.7240 | 72.40% |
| Honey bee toxicity | - | 0.8680 | 86.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8474 | 84.74% |
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 | 99.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.60% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.27% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.30% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.74% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.65% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.41% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.10% | 93.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.12% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.02% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.83% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12164035 |
| LOTUS | LTS0263545 |
| wikiData | Q105276714 |