Potassium [5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] sulfate
| Internal ID | f879f020-ba9d-477f-99d7-558a007c52c3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | potassium [5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O10S.K/c1-24-10-6-4-9(5-7-10)16-18(28-29(21,22)23)15(20)13-11(27-16)8-12(25-2)17(26-3)14(13)19;/h4-8,19H,1-3H3,(H,21,22,23);/q;+1/p-1 |
| InChI Key | AHPVNBWPHPZHCI-UHFFFAOYSA-M |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H15KO10S |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.00229933 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.97 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Potassium [5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] sulfate](https://plantaedb.com/storage/docs/compounds/2023/07/potassium-mikanin-3-sulfate.jpg "2D Structure of Potassium [5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8997 | 89.97% |
| Caco-2 | + | 0.5672 | 56.72% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4495 | 44.95% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6585 | 65.85% |
| P-glycoprotein inhibitior | + | 0.7988 | 79.88% |
| P-glycoprotein substrate | - | 0.6901 | 69.01% |
| CYP3A4 substrate | + | 0.6159 | 61.59% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.8461 | 84.61% |
| CYP2C9 inhibition | - | 0.8083 | 80.83% |
| CYP2C19 inhibition | - | 0.7904 | 79.04% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | + | 0.6051 | 60.51% |
| CYP2C8 inhibition | + | 0.8258 | 82.58% |
| CYP inhibitory promiscuity | - | 0.8133 | 81.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9522 | 95.22% |
| Eye irritation | - | 0.7145 | 71.45% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.5665 | 56.65% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6141 | 61.41% |
| Micronuclear | + | 0.8759 | 87.59% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8688 | 86.88% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8744 | 87.44% |
| Acute Oral Toxicity (c) | III | 0.5721 | 57.21% |
| Estrogen receptor binding | + | 0.6706 | 67.06% |
| Androgen receptor binding | + | 0.8844 | 88.44% |
| Thyroid receptor binding | - | 0.5941 | 59.41% |
| Glucocorticoid receptor binding | + | 0.6354 | 63.54% |
| Aromatase binding | - | 0.6285 | 62.85% |
| PPAR gamma | + | 0.7470 | 74.70% |
| Honey bee toxicity | - | 0.8511 | 85.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.23% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.09% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.78% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.65% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.06% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.83% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.92% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.63% | 86.92% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 83.34% | 95.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.20% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.21% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.72% | 90.71% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.21% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 45267919 |
| NPASS | NPC476289 |
| ChEMBL | CHEMBL562303 |