(6,7-Dihydroxy-2-oxochromen-3-yl) hydrogen sulfate
| Internal ID | 2f31f008-57c1-4b1d-8418-750e6e7d193a |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 6,7-dihydroxycoumarins |
| IUPAC Name | (6,7-dihydroxy-2-oxochromen-3-yl) hydrogen sulfate |
| SMILES (Canonical) | C1=C2C=C(C(=O)OC2=CC(=C1O)O)OS(=O)(=O)O |
| SMILES (Isomeric) | C1=C2C=C(C(=O)OC2=CC(=C1O)O)OS(=O)(=O)O |
| InChI | InChI=1S/C9H6O8S/c10-5-1-4-2-8(17-18(13,14)15)9(12)16-7(4)3-6(5)11/h1-3,10-11H,(H,13,14,15) |
| InChI Key | QNSPWPBWTXUEDR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H6O8S |
| Molecular Weight | 274.21 g/mol |
| Exact Mass | 273.97833832 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6532 | 65.32% |
| Caco-2 | - | 0.7854 | 78.54% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4688 | 46.88% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9303 | 93.03% |
| P-glycoprotein inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein substrate | - | 0.9330 | 93.30% |
| CYP3A4 substrate | - | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 0.8096 | 80.96% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| CYP3A4 inhibition | - | 0.9614 | 96.14% |
| CYP2C9 inhibition | - | 0.8363 | 83.63% |
| CYP2C19 inhibition | - | 0.8613 | 86.13% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.5665 | 56.65% |
| CYP2C8 inhibition | - | 0.8991 | 89.91% |
| CYP inhibitory promiscuity | - | 0.9450 | 94.50% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.5248 | 52.48% |
| Carcinogenicity (trinary) | Non-required | 0.6548 | 65.48% |
| Eye corrosion | - | 0.9095 | 90.95% |
| Eye irritation | + | 0.9264 | 92.64% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.8446 | 84.46% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8682 | 86.82% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8345 | 83.45% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4577 | 45.77% |
| Acute Oral Toxicity (c) | III | 0.6330 | 63.30% |
| Estrogen receptor binding | - | 0.5677 | 56.77% |
| Androgen receptor binding | + | 0.6206 | 62.06% |
| Thyroid receptor binding | - | 0.8006 | 80.06% |
| Glucocorticoid receptor binding | - | 0.6281 | 62.81% |
| Aromatase binding | - | 0.7097 | 70.97% |
| PPAR gamma | - | 0.6066 | 60.66% |
| Honey bee toxicity | - | 0.8071 | 80.71% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 93.99% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.06% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.84% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.22% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.76% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.74% | 83.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.61% | 99.23% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.30% | 80.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.67% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 80.60% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 124708096 |
| LOTUS | LTS0251326 |
| wikiData | Q105224638 |