6-(3,5-Dihydroxyhexyl)-5-hydroxy-7-methoxy-2-methylchromen-4-one
| Internal ID | 15b7954a-4658-4bcd-9847-87ef4160c804 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 6-(3,5-dihydroxyhexyl)-5-hydroxy-7-methoxy-2-methylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O6/c1-9(18)6-11(19)4-5-12-14(22-3)8-15-16(17(12)21)13(20)7-10(2)23-15/h7-9,11,18-19,21H,4-6H2,1-3H3 |
| InChI Key | KGNHXSDZEFTYDT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8835 | 88.35% |
| Caco-2 | + | 0.7088 | 70.88% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7257 | 72.57% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8653 | 86.53% |
| OATP1B3 inhibitior | + | 0.8849 | 88.49% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5810 | 58.10% |
| P-glycoprotein inhibitior | - | 0.8479 | 84.79% |
| P-glycoprotein substrate | - | 0.5261 | 52.61% |
| CYP3A4 substrate | + | 0.5859 | 58.59% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.7891 | 78.91% |
| CYP3A4 inhibition | + | 0.5225 | 52.25% |
| CYP2C9 inhibition | - | 0.8062 | 80.62% |
| CYP2C19 inhibition | - | 0.7150 | 71.50% |
| CYP2D6 inhibition | - | 0.7285 | 72.85% |
| CYP1A2 inhibition | + | 0.7501 | 75.01% |
| CYP2C8 inhibition | - | 0.7055 | 70.55% |
| CYP inhibitory promiscuity | - | 0.6329 | 63.29% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7144 | 71.44% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.7811 | 78.11% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7064 | 70.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5825 | 58.25% |
| skin sensitisation | - | 0.8883 | 88.83% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9102 | 91.02% |
| Acute Oral Toxicity (c) | III | 0.4864 | 48.64% |
| Estrogen receptor binding | + | 0.7714 | 77.14% |
| Androgen receptor binding | + | 0.6380 | 63.80% |
| Thyroid receptor binding | - | 0.5150 | 51.50% |
| Glucocorticoid receptor binding | + | 0.7869 | 78.69% |
| Aromatase binding | + | 0.6477 | 64.77% |
| PPAR gamma | + | 0.7849 | 78.49% |
| Honey bee toxicity | - | 0.8381 | 83.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9066 | 90.66% |
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 | 98.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.75% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.17% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.77% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.46% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.15% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.29% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.76% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.17% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.72% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.28% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.97% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.68% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.76% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.40% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85146130 |
| LOTUS | LTS0189542 |
| wikiData | Q105140864 |