Alternariol 5-O-Sulfate
| Internal ID | bb650a32-c382-4107-8a2f-c03cba692adb |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | (3,7-dihydroxy-1-methyl-6-oxobenzo[c]chromen-9-yl) hydrogen sulfate |
| SMILES (Canonical) | CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OS(=O)(=O)O)O)C(=O)O2)O |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OS(=O)(=O)O)O)C(=O)O2)O |
| InChI | InChI=1S/C14H10O8S/c1-6-2-7(15)3-11-12(6)9-4-8(22-23(18,19)20)5-10(16)13(9)14(17)21-11/h2-5,15-16H,1H3,(H,18,19,20) |
| InChI Key | IOBDCMVQCAWFQQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H10O8S |
| Molecular Weight | 338.29 g/mol |
| Exact Mass | 338.00963845 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL483525 |
| BDBM50479264 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8393 | 83.93% |
| Caco-2 | - | 0.5270 | 52.70% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4371 | 43.71% |
| OATP2B1 inhibitior | - | 0.7008 | 70.08% |
| OATP1B1 inhibitior | + | 0.9412 | 94.12% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7777 | 77.77% |
| P-glycoprotein inhibitior | - | 0.8182 | 81.82% |
| P-glycoprotein substrate | - | 0.8604 | 86.04% |
| CYP3A4 substrate | + | 0.5380 | 53.80% |
| CYP2C9 substrate | + | 0.6468 | 64.68% |
| CYP2D6 substrate | - | 0.8912 | 89.12% |
| CYP3A4 inhibition | - | 0.9035 | 90.35% |
| CYP2C9 inhibition | - | 0.8189 | 81.89% |
| CYP2C19 inhibition | - | 0.8694 | 86.94% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | - | 0.5858 | 58.58% |
| CYP2C8 inhibition | - | 0.7134 | 71.34% |
| CYP inhibitory promiscuity | - | 0.9107 | 91.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5258 | 52.58% |
| Carcinogenicity (trinary) | Non-required | 0.5894 | 58.94% |
| Eye corrosion | - | 0.8112 | 81.12% |
| Eye irritation | + | 0.8319 | 83.19% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.8505 | 85.05% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7767 | 77.67% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8558 | 85.58% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5340 | 53.40% |
| Acute Oral Toxicity (c) | III | 0.7216 | 72.16% |
| Estrogen receptor binding | + | 0.8205 | 82.05% |
| Androgen receptor binding | + | 0.6870 | 68.70% |
| Thyroid receptor binding | - | 0.6585 | 65.85% |
| Glucocorticoid receptor binding | + | 0.8138 | 81.38% |
| Aromatase binding | - | 0.5314 | 53.14% |
| PPAR gamma | + | 0.7079 | 70.79% |
| Honey bee toxicity | - | 0.8047 | 80.47% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 96.83% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.85% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.21% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.25% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 93.01% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.84% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.13% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.05% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.57% | 94.42% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.65% | 100.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.48% | 96.12% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.81% | 83.57% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.36% | 93.18% |
| CHEMBL3194 | P02766 | Transthyretin | 80.03% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.01% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24899915 |
| LOTUS | LTS0050669 |
| wikiData | Q77420215 |