Kaempferol 7,4'-dimethyl ether 3-O-sulfate
| Internal ID | a0e7fb83-1086-465a-83c6-e6ddcb2a1a38 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | [5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O9S/c1-23-10-5-3-9(4-6-10)16-17(26-27(20,21)22)15(19)14-12(18)7-11(24-2)8-13(14)25-16/h3-8,18H,1-2H3,(H,20,21,22) |
| InChI Key | WXRZYIAUGRZZHE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H14O9S |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.03585319 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEBI:169021 |
| LMPK12112596 |
| [5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] hydrogen sulate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8967 | 89.67% |
| Caco-2 | + | 0.5592 | 55.92% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5403 | 54.03% |
| OATP2B1 inhibitior | - | 0.7079 | 70.79% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5137 | 51.37% |
| P-glycoprotein inhibitior | + | 0.7699 | 76.99% |
| P-glycoprotein substrate | - | 0.8644 | 86.44% |
| CYP3A4 substrate | + | 0.5709 | 57.09% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | - | 0.9056 | 90.56% |
| CYP2C9 inhibition | - | 0.8153 | 81.53% |
| CYP2C19 inhibition | - | 0.8369 | 83.69% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | + | 0.5140 | 51.40% |
| CYP2C8 inhibition | + | 0.7586 | 75.86% |
| CYP inhibitory promiscuity | - | 0.6480 | 64.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6341 | 63.41% |
| Eye corrosion | - | 0.9216 | 92.16% |
| Eye irritation | - | 0.5116 | 51.16% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.8966 | 89.66% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7008 | 70.08% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8715 | 87.15% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6104 | 61.04% |
| Acute Oral Toxicity (c) | III | 0.5897 | 58.97% |
| Estrogen receptor binding | + | 0.5752 | 57.52% |
| Androgen receptor binding | + | 0.9403 | 94.03% |
| Thyroid receptor binding | - | 0.5747 | 57.47% |
| Glucocorticoid receptor binding | + | 0.6295 | 62.95% |
| Aromatase binding | - | 0.5449 | 54.49% |
| PPAR gamma | + | 0.8191 | 81.91% |
| Honey bee toxicity | - | 0.9113 | 91.13% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.98% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.69% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.69% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.62% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.77% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.22% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.81% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.98% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.65% | 93.99% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.86% | 86.92% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.68% | 93.31% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.25% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.32% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.11% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44259575 |
| LOTUS | LTS0084986 |
| wikiData | Q105314894 |