2-ethyloxane-3,4,5-triol;1,3,6,7-tetrahydroxyxanthen-9-one
| Internal ID | 58534b4d-551b-4b16-8064-a4dfc1fcd418 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2-ethyloxane-3,4,5-triol;1,3,6,7-tetrahydroxyxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H8O6.C7H14O4/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18;1-2-5-7(10)6(9)4(8)3-11-5/h1-4,14-17H;4-10H,2-3H2,1H3 |
| InChI Key | DAPUVWUGKNRLJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O10 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8078 | 80.78% |
| Caco-2 | - | 0.8310 | 83.10% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6671 | 66.71% |
| OATP2B1 inhibitior | - | 0.6715 | 67.15% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9380 | 93.80% |
| P-glycoprotein inhibitior | - | 0.9119 | 91.19% |
| P-glycoprotein substrate | - | 0.5090 | 50.90% |
| CYP3A4 substrate | + | 0.5691 | 56.91% |
| CYP2C9 substrate | - | 0.6111 | 61.11% |
| CYP2D6 substrate | - | 0.8297 | 82.97% |
| CYP3A4 inhibition | - | 0.8158 | 81.58% |
| CYP2C9 inhibition | - | 0.9114 | 91.14% |
| CYP2C19 inhibition | - | 0.8409 | 84.09% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.6470 | 64.70% |
| CYP2C8 inhibition | - | 0.5995 | 59.95% |
| CYP inhibitory promiscuity | - | 0.8742 | 87.42% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | + | 0.5647 | 56.47% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8055 | 80.55% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | - | 0.5726 | 57.26% |
| skin sensitisation | - | 0.8214 | 82.14% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9565 | 95.65% |
| Acute Oral Toxicity (c) | III | 0.6172 | 61.72% |
| Estrogen receptor binding | + | 0.8054 | 80.54% |
| Androgen receptor binding | + | 0.7135 | 71.35% |
| Thyroid receptor binding | + | 0.5775 | 57.75% |
| Glucocorticoid receptor binding | + | 0.9135 | 91.35% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | + | 0.6844 | 68.44% |
| Honey bee toxicity | - | 0.8339 | 83.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8950 | 89.50% |
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 | 98.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.72% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.41% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.03% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.49% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.30% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.92% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.65% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.04% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.49% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.24% | 94.45% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.57% | 96.12% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.31% | 93.99% |
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