1,5-Dihydroxy-3-hydroxyethyl-6-methoxycarbonylxanthone
| Internal ID | b10880e2-2517-41d8-af24-9aec5d2a2b30 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 4,8-dihydroxy-6-(2-hydroxyethyl)-9-oxoxanthene-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O7/c1-23-17(22)10-3-2-9-14(20)13-11(19)6-8(4-5-18)7-12(13)24-16(9)15(10)21/h2-3,6-7,18-19,21H,4-5H2,1H3 |
| InChI Key | PGWSXWGXWVBBQB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 1,5-dihydroxy-3-hydroxyethyl-6-methoxycarbonylxanthone |
| 1,5-dihydroxy-3-(2-hydroxyethyl)-6-methoxycarbonylxanthone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7542 | 75.42% |
| Caco-2 | - | 0.7337 | 73.37% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7340 | 73.40% |
| OATP2B1 inhibitior | - | 0.5564 | 55.64% |
| OATP1B1 inhibitior | + | 0.8204 | 82.04% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7419 | 74.19% |
| P-glycoprotein inhibitior | - | 0.8722 | 87.22% |
| P-glycoprotein substrate | - | 0.5063 | 50.63% |
| CYP3A4 substrate | + | 0.5907 | 59.07% |
| CYP2C9 substrate | + | 0.6261 | 62.61% |
| CYP2D6 substrate | - | 0.8471 | 84.71% |
| CYP3A4 inhibition | - | 0.8159 | 81.59% |
| CYP2C9 inhibition | - | 0.5748 | 57.48% |
| CYP2C19 inhibition | - | 0.7839 | 78.39% |
| CYP2D6 inhibition | - | 0.8877 | 88.77% |
| CYP1A2 inhibition | - | 0.5797 | 57.97% |
| CYP2C8 inhibition | + | 0.7010 | 70.10% |
| CYP inhibitory promiscuity | - | 0.8048 | 80.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6933 | 69.33% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | + | 0.5595 | 55.95% |
| Skin irritation | - | 0.8186 | 81.86% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | + | 0.7436 | 74.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7369 | 73.69% |
| Micronuclear | - | 0.5567 | 55.67% |
| Hepatotoxicity | + | 0.5296 | 52.96% |
| skin sensitisation | - | 0.9212 | 92.12% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7392 | 73.92% |
| Acute Oral Toxicity (c) | III | 0.6614 | 66.14% |
| Estrogen receptor binding | + | 0.7659 | 76.59% |
| Androgen receptor binding | + | 0.7803 | 78.03% |
| Thyroid receptor binding | - | 0.7463 | 74.63% |
| Glucocorticoid receptor binding | + | 0.8473 | 84.73% |
| Aromatase binding | + | 0.6485 | 64.85% |
| PPAR gamma | + | 0.8339 | 83.39% |
| Honey bee toxicity | - | 0.9042 | 90.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4377 | 43.77% |
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 | 99.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.33% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.28% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.60% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.69% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.25% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.02% | 89.34% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.79% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.27% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.58% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.70% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.21% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.16% | 92.62% |
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 | 129882134 |
| LOTUS | LTS0265197 |
| wikiData | Q77563066 |