2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxo-xanthene-1-carboxylic Acid
| Internal ID | 1d26dba8-6721-47e0-b477-226f4849b553 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid |
| SMILES (Canonical) | COC1=CC(=CC2=C1C(=O)C3=C(O2)C=CC(=C3C(=O)O)O)CO |
| SMILES (Isomeric) | COC1=CC(=CC2=C1C(=O)C3=C(O2)C=CC(=C3C(=O)O)O)CO |
| InChI | InChI=1S/C16H12O7/c1-22-10-4-7(6-17)5-11-13(10)15(19)14-9(23-11)3-2-8(18)12(14)16(20)21/h2-5,17-18H,6H2,1H3,(H,20,21) |
| InChI Key | WKVDGQDBUCFWBJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H12O7 |
| Molecular Weight | 316.26 g/mol |
| Exact Mass | 316.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| BDBM50339595 |
| 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxo-9H-xanthene-1-carboxylic acid |
| 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxo-xanthene-1-carboxylic Acid |
| 2-hydroxy-6-hydroxymethyl-8-methoxy-9-oxo-9h-xanthene-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8539 | 85.39% |
| Caco-2 | + | 0.4940 | 49.40% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6883 | 68.83% |
| OATP2B1 inhibitior | - | 0.5636 | 56.36% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8338 | 83.38% |
| P-glycoprotein inhibitior | - | 0.8052 | 80.52% |
| P-glycoprotein substrate | - | 0.8291 | 82.91% |
| CYP3A4 substrate | - | 0.5128 | 51.28% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.7678 | 76.78% |
| CYP2C9 inhibition | - | 0.5174 | 51.74% |
| CYP2C19 inhibition | - | 0.7234 | 72.34% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | - | 0.6836 | 68.36% |
| CYP2C8 inhibition | + | 0.5808 | 58.08% |
| CYP inhibitory promiscuity | + | 0.5153 | 51.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7365 | 73.65% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | + | 0.7733 | 77.33% |
| Skin irritation | - | 0.7820 | 78.20% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | + | 0.6013 | 60.13% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7635 | 76.35% |
| Micronuclear | + | 0.7274 | 72.74% |
| Hepatotoxicity | - | 0.6413 | 64.13% |
| skin sensitisation | - | 0.9271 | 92.71% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7235 | 72.35% |
| Acute Oral Toxicity (c) | III | 0.7174 | 71.74% |
| Estrogen receptor binding | + | 0.8791 | 87.91% |
| Androgen receptor binding | + | 0.7724 | 77.24% |
| Thyroid receptor binding | - | 0.7006 | 70.06% |
| Glucocorticoid receptor binding | + | 0.8301 | 83.01% |
| Aromatase binding | + | 0.6979 | 69.79% |
| PPAR gamma | + | 0.8451 | 84.51% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8664 | 86.64% |
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 | 96.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.45% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.58% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.40% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.27% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 89.03% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.25% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.07% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.67% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.41% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.43% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.21% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.17% | 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 | 11278507 |
| LOTUS | LTS0006305 |
| wikiData | Q104200319 |