2,11-Dihydroxy-1-methoxycarbonyl-9-carboxyxanthone
| Internal ID | 3fb21edb-3674-446a-b41a-d8b7f8ca879f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1,7-dihydroxy-8-methoxycarbonyl-9-oxoxanthene-3-carboxylic acid |
| SMILES (Canonical) | COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)C(=O)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)C(=O)O)O)O |
| InChI | InChI=1S/C16H10O8/c1-23-16(22)12-7(17)2-3-9-13(12)14(19)11-8(18)4-6(15(20)21)5-10(11)24-9/h2-5,17-18H,1H3,(H,20,21) |
| InChI Key | SEEWMSOVGSUOJV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H10O8 |
| Molecular Weight | 330.24 g/mol |
| Exact Mass | 330.03756727 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| DTXSID001043562 |
| 2,8-dihydroxy-1-methoxycarbonyl-9-oxo-9h-xanthene-6-carboxylic acid |
| 1470057-39-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9516 | 95.16% |
| Caco-2 | - | 0.6822 | 68.22% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7978 | 79.78% |
| OATP2B1 inhibitior | - | 0.5629 | 56.29% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9869 | 98.69% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7968 | 79.68% |
| P-glycoprotein inhibitior | - | 0.7697 | 76.97% |
| P-glycoprotein substrate | - | 0.8708 | 87.08% |
| CYP3A4 substrate | - | 0.5259 | 52.59% |
| CYP2C9 substrate | - | 0.5992 | 59.92% |
| CYP2D6 substrate | - | 0.9021 | 90.21% |
| CYP3A4 inhibition | - | 0.9126 | 91.26% |
| CYP2C9 inhibition | - | 0.5096 | 50.96% |
| CYP2C19 inhibition | - | 0.8650 | 86.50% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | + | 0.7786 | 77.86% |
| CYP2C8 inhibition | + | 0.5700 | 57.00% |
| CYP inhibitory promiscuity | - | 0.7520 | 75.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | + | 0.7124 | 71.24% |
| Skin irritation | - | 0.6435 | 64.35% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | + | 0.6736 | 67.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8041 | 80.41% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.9693 | 96.93% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5181 | 51.81% |
| Acute Oral Toxicity (c) | III | 0.6293 | 62.93% |
| Estrogen receptor binding | + | 0.8043 | 80.43% |
| Androgen receptor binding | + | 0.7892 | 78.92% |
| Thyroid receptor binding | - | 0.7068 | 70.68% |
| Glucocorticoid receptor binding | + | 0.8601 | 86.01% |
| Aromatase binding | + | 0.6101 | 61.01% |
| PPAR gamma | + | 0.6312 | 63.12% |
| Honey bee toxicity | - | 0.9423 | 94.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9456 | 94.56% |
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 | 96.87% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.00% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.96% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 92.61% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.59% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.82% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.17% | 91.49% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.07% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.37% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.10% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.16% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.15% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.85% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 89.00% |
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 | 132991025 |
| LOTUS | LTS0119227 |
| wikiData | Q77506031 |