2-Hydroxy-6-methyl-8-methoxy-9-oxo-9h-xanthene-1-carboxylic acid
| Internal ID | 4b68f4cc-e5ff-46d1-9433-a3560335dfb2 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O6/c1-7-5-10(21-2)13-11(6-7)22-9-4-3-8(17)12(16(19)20)14(9)15(13)18/h3-6,17H,1-2H3,(H,19,20) |
| InChI Key | BQOVQGSBHRLTFG-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H12O6 |
| Molecular Weight | 300.26 g/mol |
| Exact Mass | 300.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 2-hydroxy-6-methyl-8-methoxy-9-oxo-9h-xanthene-1-carboxylic acid |
| CHEBI:198512 |
| 2-hydroxy-8-methoxy-6-methyl-9-oxo-xanthene-1-carboxylic Acid |
| 2-hydroxy-8-methoxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid |
| BDBM50339594 |
| 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8773 | 87.73% |
| Caco-2 | + | 0.7060 | 70.60% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6847 | 68.47% |
| OATP2B1 inhibitior | - | 0.7041 | 70.41% |
| OATP1B1 inhibitior | + | 0.9486 | 94.86% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8242 | 82.42% |
| P-glycoprotein inhibitior | - | 0.6688 | 66.88% |
| P-glycoprotein substrate | - | 0.9314 | 93.14% |
| CYP3A4 substrate | - | 0.5450 | 54.50% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8985 | 89.85% |
| CYP3A4 inhibition | - | 0.7419 | 74.19% |
| CYP2C9 inhibition | - | 0.6584 | 65.84% |
| CYP2C19 inhibition | - | 0.8884 | 88.84% |
| CYP2D6 inhibition | - | 0.8478 | 84.78% |
| CYP1A2 inhibition | + | 0.5553 | 55.53% |
| CYP2C8 inhibition | - | 0.5911 | 59.11% |
| CYP inhibitory promiscuity | - | 0.6252 | 62.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6651 | 66.51% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | + | 0.7699 | 76.99% |
| Skin irritation | - | 0.7159 | 71.59% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6029 | 60.29% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.9517 | 95.17% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5549 | 55.49% |
| Acute Oral Toxicity (c) | II | 0.4691 | 46.91% |
| Estrogen receptor binding | + | 0.8472 | 84.72% |
| Androgen receptor binding | + | 0.8047 | 80.47% |
| Thyroid receptor binding | - | 0.6671 | 66.71% |
| Glucocorticoid receptor binding | + | 0.7498 | 74.98% |
| Aromatase binding | + | 0.6836 | 68.36% |
| PPAR gamma | + | 0.7876 | 78.76% |
| Honey bee toxicity | - | 0.9270 | 92.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9453 | 94.53% |
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 | 96.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 92.23% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.23% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.10% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.65% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.55% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.41% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.50% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.73% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.15% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.27% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.07% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.80% | 99.17% |
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 | 11438030 |
| LOTUS | LTS0166361 |
| wikiData | Q75062016 |