2,6-Dihydroxy-3-methyl-9-oxoxanthene-8-carboxylic acid methyl ester
| Internal ID | 581b42c7-d942-48f2-a734-34a83ca2f6b1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 3,7-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O6/c1-7-3-12-9(6-11(7)18)15(19)14-10(16(20)21-2)4-8(17)5-13(14)22-12/h3-6,17-18H,1-2H3 |
| InChI Key | YORBEERUZSPCLM-UHFFFAOYSA-N |
| Popularity | 3 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 | 2.50 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:83246 |
| CHEMBL5195992 |
| CHEBI:202351 |
| methyl 3,7-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9386 | 93.86% |
| Caco-2 | + | 0.6453 | 64.53% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7850 | 78.50% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8845 | 88.45% |
| OATP1B3 inhibitior | + | 0.9681 | 96.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7810 | 78.10% |
| P-glycoprotein inhibitior | - | 0.7221 | 72.21% |
| P-glycoprotein substrate | - | 0.7290 | 72.90% |
| CYP3A4 substrate | + | 0.5387 | 53.87% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| CYP3A4 inhibition | - | 0.9023 | 90.23% |
| CYP2C9 inhibition | - | 0.5608 | 56.08% |
| CYP2C19 inhibition | - | 0.8999 | 89.99% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | + | 0.6393 | 63.93% |
| CYP2C8 inhibition | + | 0.4725 | 47.25% |
| CYP inhibitory promiscuity | - | 0.7292 | 72.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.6484 | 64.84% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | + | 0.8042 | 80.42% |
| Skin irritation | - | 0.7269 | 72.69% |
| Skin corrosion | - | 0.9702 | 97.02% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5857 | 58.57% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5005 | 50.05% |
| skin sensitisation | - | 0.9660 | 96.60% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | II | 0.5724 | 57.24% |
| Estrogen receptor binding | + | 0.8589 | 85.89% |
| Androgen receptor binding | + | 0.8093 | 80.93% |
| Thyroid receptor binding | - | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | + | 0.8830 | 88.30% |
| Aromatase binding | + | 0.7111 | 71.11% |
| PPAR gamma | + | 0.6868 | 68.68% |
| Honey bee toxicity | - | 0.8958 | 89.58% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9569 | 95.69% |
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 | 98.19% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.37% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.12% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.66% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.43% | 93.65% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.97% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.43% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.14% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.78% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.04% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.42% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.41% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.20% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71623282 |
| LOTUS | LTS0179214 |
| wikiData | Q77370827 |