Dimethyl 8-methoxy-9-oxo-9H-xanthene-1, 6-dicarboxylate
| Internal ID | d90a1656-86bb-4e82-9906-def1476d673f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | dimethyl 8-methoxy-9-oxoxanthene-1,6-dicarboxylate |
| SMILES (Canonical) | COC1=CC(=CC2=C1C(=O)C3=C(C=CC=C3O2)C(=O)OC)C(=O)OC |
| SMILES (Isomeric) | COC1=CC(=CC2=C1C(=O)C3=C(C=CC=C3O2)C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C18H14O7/c1-22-12-7-9(17(20)23-2)8-13-15(12)16(19)14-10(18(21)24-3)5-4-6-11(14)25-13/h4-8H,1-3H3 |
| InChI Key | HDHWXNWXFRRTAE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H14O7 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEBI:202274 |
| dimethyl 8-methoxy-9-oxoxanthene-1,6-dicarboxylate |
| dimethyl-8-methoxy-9-oxo-9h-xanthene-1,6-dicarboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.7517 | 75.17% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5549 | 55.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5282 | 52.82% |
| P-glycoprotein inhibitior | + | 0.8454 | 84.54% |
| P-glycoprotein substrate | - | 0.7281 | 72.81% |
| CYP3A4 substrate | + | 0.5188 | 51.88% |
| CYP2C9 substrate | - | 0.8397 | 83.97% |
| CYP2D6 substrate | - | 0.8277 | 82.77% |
| CYP3A4 inhibition | - | 0.7372 | 73.72% |
| CYP2C9 inhibition | - | 0.9139 | 91.39% |
| CYP2C19 inhibition | - | 0.9125 | 91.25% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | + | 0.8922 | 89.22% |
| CYP2C8 inhibition | + | 0.6321 | 63.21% |
| CYP inhibitory promiscuity | - | 0.6730 | 67.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5627 | 56.27% |
| Eye corrosion | - | 0.8993 | 89.93% |
| Eye irritation | + | 0.5401 | 54.01% |
| Skin irritation | - | 0.7995 | 79.95% |
| Skin corrosion | - | 0.9857 | 98.57% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6771 | 67.71% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9623 | 96.23% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4781 | 47.81% |
| Acute Oral Toxicity (c) | III | 0.4760 | 47.60% |
| Estrogen receptor binding | + | 0.8786 | 87.86% |
| Androgen receptor binding | + | 0.6904 | 69.04% |
| Thyroid receptor binding | - | 0.5828 | 58.28% |
| Glucocorticoid receptor binding | + | 0.8269 | 82.69% |
| Aromatase binding | + | 0.5900 | 59.00% |
| PPAR gamma | + | 0.6565 | 65.65% |
| Honey bee toxicity | - | 0.9385 | 93.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9292 | 92.92% |
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 |
|---|---|---|---|---|
| CHEMBL2535 | P11166 | Glucose transporter | 94.83% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.74% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.27% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.49% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.70% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.51% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.47% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.37% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.08% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.21% | 93.99% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.68% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.42% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.09% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.23% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.65% | 97.14% |
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 | 25130584 |
| LOTUS | LTS0021641 |
| wikiData | Q77370328 |