4-Chloro-1-hydroxy-3-methoxy-6-methyl-8-methoxycarbonyl-xanthen-9-one
| Internal ID | bb515aec-d4fb-40f8-93a6-04283a76e9ff |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 5-chloro-8-hydroxy-6-methoxy-3-methyl-9-oxoxanthene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H13ClO6/c1-7-4-8(17(21)23-3)12-10(5-7)24-16-13(15(12)20)9(19)6-11(22-2)14(16)18/h4-6,19H,1-3H3 |
| InChI Key | MYRRQAHCRTWRND-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H13ClO6 |
| Molecular Weight | 348.70 g/mol |
| Exact Mass | 348.0400658 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| methyl 5-chloro-8-hydroxy-6-methoxy-3-methyl-9-oxoxanthene-1-carboxylate |
| RefChem:98298 |
| Methyl 5-chloro-8-hydroxy-6-methoxy-3-methyl-9-oxo-9H-xanthene-1-carboxylic acid |
| CHEBI:226303 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | + | 0.8298 | 82.98% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5151 | 51.51% |
| OATP2B1 inhibitior | - | 0.7191 | 71.91% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.8878 | 88.78% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5930 | 59.30% |
| P-glycoprotein substrate | - | 0.8357 | 83.57% |
| CYP3A4 substrate | + | 0.5928 | 59.28% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.8735 | 87.35% |
| CYP2C9 inhibition | - | 0.6387 | 63.87% |
| CYP2C19 inhibition | - | 0.9168 | 91.68% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | + | 0.6777 | 67.77% |
| CYP2C8 inhibition | + | 0.5456 | 54.56% |
| CYP inhibitory promiscuity | - | 0.7625 | 76.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8293 | 82.93% |
| Carcinogenicity (trinary) | Danger | 0.5725 | 57.25% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | - | 0.5196 | 51.96% |
| Skin irritation | - | 0.7344 | 73.44% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | + | 0.5536 | 55.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6818 | 68.18% |
| Micronuclear | + | 0.7033 | 70.33% |
| Hepatotoxicity | + | 0.7617 | 76.17% |
| skin sensitisation | - | 0.9393 | 93.93% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5929 | 59.29% |
| Acute Oral Toxicity (c) | II | 0.4681 | 46.81% |
| Estrogen receptor binding | + | 0.8249 | 82.49% |
| Androgen receptor binding | + | 0.7004 | 70.04% |
| Thyroid receptor binding | + | 0.6421 | 64.21% |
| Glucocorticoid receptor binding | + | 0.8040 | 80.40% |
| Aromatase binding | + | 0.6752 | 67.52% |
| PPAR gamma | + | 0.9031 | 90.31% |
| Honey bee toxicity | - | 0.8949 | 89.49% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 98.62% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.62% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.61% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.07% | 81.11% |
| CHEMBL3194 | P02766 | Transthyretin | 89.00% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.69% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.40% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.96% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.28% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.74% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.06% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.90% | 96.90% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.68% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.68% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.66% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.97% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.35% | 96.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.13% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589443 |
| LOTUS | LTS0164938 |
| wikiData | Q104172180 |