1-Hydroxy-5-methoxy-3-hydroxyethyl-6-methoxycarbonylxanthone
| Internal ID | 552a70b3-19ad-45ba-bed8-66e8247eb65c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 4-hydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O7/c1-23-12-7-9(5-6-19)8-13-14(12)15(20)10-3-4-11(18(22)24-2)16(21)17(10)25-13/h3-4,7-8,19,21H,5-6H2,1-2H3 |
| InChI Key | KNXDFRSQMVHEBU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H16O7 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| methyl 4-hydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-3-carboxylate |
| RefChem:75998 |
| Methyl 4-hydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxo-9H-xanthene-3-carboxylic acid |
| CHEMBL4528957 |
| CHEBI:198139 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8667 | 86.67% |
| Caco-2 | + | 0.5288 | 52.88% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7353 | 73.53% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.8509 | 85.09% |
| OATP1B3 inhibitior | + | 0.8783 | 87.83% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6980 | 69.80% |
| P-glycoprotein inhibitior | - | 0.6842 | 68.42% |
| P-glycoprotein substrate | + | 0.5994 | 59.94% |
| CYP3A4 substrate | + | 0.6130 | 61.30% |
| CYP2C9 substrate | - | 0.5587 | 55.87% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | - | 0.7780 | 77.80% |
| CYP2C9 inhibition | - | 0.6985 | 69.85% |
| CYP2C19 inhibition | - | 0.8201 | 82.01% |
| CYP2D6 inhibition | - | 0.8822 | 88.22% |
| CYP1A2 inhibition | - | 0.5683 | 56.83% |
| CYP2C8 inhibition | + | 0.8124 | 81.24% |
| CYP inhibitory promiscuity | - | 0.8219 | 82.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7614 | 76.14% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.6480 | 64.80% |
| Skin irritation | - | 0.8433 | 84.33% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | + | 0.6336 | 63.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6886 | 68.86% |
| Micronuclear | - | 0.5567 | 55.67% |
| Hepatotoxicity | + | 0.5098 | 50.98% |
| skin sensitisation | - | 0.9092 | 90.92% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7860 | 78.60% |
| Acute Oral Toxicity (c) | III | 0.6901 | 69.01% |
| Estrogen receptor binding | + | 0.8826 | 88.26% |
| Androgen receptor binding | + | 0.7252 | 72.52% |
| Thyroid receptor binding | - | 0.6891 | 68.91% |
| Glucocorticoid receptor binding | + | 0.8120 | 81.20% |
| Aromatase binding | + | 0.7431 | 74.31% |
| PPAR gamma | + | 0.8308 | 83.08% |
| Honey bee toxicity | - | 0.8864 | 88.64% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.3998 | 39.98% |
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 | 99.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.34% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.87% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.62% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.76% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.35% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.95% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.38% | 92.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.70% | 94.42% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.17% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.25% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.22% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.50% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.70% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.55% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.51% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.33% | 81.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583278 |
| LOTUS | LTS0019409 |
| wikiData | Q75058440 |