4-Methylumbelliferyl sulfate
| Internal ID | fad6ada6-dc0b-41eb-84b4-7c8554cfb8b8 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | (4-methyl-2-oxochromen-7-yl) hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14) |
| InChI Key | FUYLLJCBCKRIAL-UHFFFAOYSA-N |
| Popularity | 66 references in papers |
| Molecular Formula | C10H8O6S |
| Molecular Weight | 256.23 g/mol |
| Exact Mass | 256.00415914 g/mol |
| Topological Polar Surface Area (TPSA) | 98.30 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 25892-63-1 |
| 4-methylumbelliferyl sulfate |
| Hymecromone sulfate |
| (4-methyl-2-oxochromen-7-yl) hydrogen sulfate |
| 4-Methyl-2-oxo-2h-chromen-7-yl hydrogen sulfate |
| 2H-1-Benzopyran-2-one, 4-methyl-7-(sulfooxy)- |
| CHEBI:1905 |
| (4-Methyl-2-Oxidanylidene-Chromen-7-Yl) Hydrogen Sulfate |
| AC1Q6XJI |
| AC1L38AP |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8967 | 89.67% |
| Caco-2 | + | 0.7648 | 76.48% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.3997 | 39.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9527 | 95.27% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8738 | 87.38% |
| P-glycoprotein inhibitior | - | 0.9355 | 93.55% |
| P-glycoprotein substrate | - | 0.9357 | 93.57% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6233 | 62.33% |
| CYP2D6 substrate | - | 0.8949 | 89.49% |
| CYP3A4 inhibition | - | 0.8649 | 86.49% |
| CYP2C9 inhibition | - | 0.7925 | 79.25% |
| CYP2C19 inhibition | - | 0.8381 | 83.81% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7805 | 78.05% |
| CYP inhibitory promiscuity | - | 0.9239 | 92.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5258 | 52.58% |
| Carcinogenicity (trinary) | Non-required | 0.5835 | 58.35% |
| Eye corrosion | - | 0.7843 | 78.43% |
| Eye irritation | + | 0.8599 | 85.99% |
| Skin irritation | - | 0.7723 | 77.23% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7984 | 79.84% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5344 | 53.44% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5315 | 53.15% |
| Acute Oral Toxicity (c) | III | 0.7240 | 72.40% |
| Estrogen receptor binding | - | 0.6717 | 67.17% |
| Androgen receptor binding | + | 0.8142 | 81.42% |
| Thyroid receptor binding | - | 0.8194 | 81.94% |
| Glucocorticoid receptor binding | - | 0.7362 | 73.62% |
| Aromatase binding | - | 0.5475 | 54.75% |
| PPAR gamma | + | 0.5748 | 57.48% |
| Honey bee toxicity | - | 0.9193 | 91.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.67% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.71% | 83.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.76% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.43% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.99% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.26% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.29% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.13% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.91% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.46% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.09% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.69% | 93.31% |
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 | 84843 |
| LOTUS | LTS0235699 |
| wikiData | Q27105524 |