4,5-Dihydroxy-3-(2-hydroxyethyl)-1-methoxy-8-methoxycarbonyl xanthone
| Internal ID | 54d3eb1a-5377-4474-8a59-5da34df348e7 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate |
| SMILES (Canonical) | COC1=C2C(=C(C(=C1)CCO)O)OC3=C(C=CC(=C3C2=O)C(=O)OC)O |
| SMILES (Isomeric) | COC1=C2C(=C(C(=C1)CCO)O)OC3=C(C=CC(=C3C2=O)C(=O)OC)O |
| InChI | InChI=1S/C18H16O8/c1-24-11-7-8(5-6-19)14(21)17-13(11)15(22)12-9(18(23)25-2)3-4-10(20)16(12)26-17/h3-4,7,19-21H,5-6H2,1-2H3 |
| InChI Key | DIGADBAFPUMHOY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16O8 |
| Molecular Weight | 360.30 g/mol |
| Exact Mass | 360.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 4,5-dihydroxy-3-(2-hydroxyethyl)-1-methoxy-8-methoxycarbonylxanthone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7624 | 76.24% |
| Caco-2 | - | 0.6103 | 61.03% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6945 | 69.45% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7119 | 71.19% |
| P-glycoprotein inhibitior | - | 0.6359 | 63.59% |
| P-glycoprotein substrate | - | 0.6481 | 64.81% |
| CYP3A4 substrate | + | 0.5503 | 55.03% |
| CYP2C9 substrate | - | 0.7901 | 79.01% |
| CYP2D6 substrate | - | 0.7938 | 79.38% |
| CYP3A4 inhibition | - | 0.8230 | 82.30% |
| CYP2C9 inhibition | - | 0.6916 | 69.16% |
| CYP2C19 inhibition | - | 0.8244 | 82.44% |
| CYP2D6 inhibition | - | 0.8892 | 88.92% |
| CYP1A2 inhibition | + | 0.5108 | 51.08% |
| CYP2C8 inhibition | + | 0.6495 | 64.95% |
| CYP inhibitory promiscuity | - | 0.8615 | 86.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7474 | 74.74% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.5409 | 54.09% |
| Skin irritation | - | 0.8376 | 83.76% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | + | 0.6036 | 60.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4573 | 45.73% |
| Micronuclear | - | 0.5667 | 56.67% |
| Hepatotoxicity | - | 0.5883 | 58.83% |
| skin sensitisation | - | 0.9263 | 92.63% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4701 | 47.01% |
| Acute Oral Toxicity (c) | III | 0.6366 | 63.66% |
| Estrogen receptor binding | + | 0.9394 | 93.94% |
| Androgen receptor binding | + | 0.7210 | 72.10% |
| Thyroid receptor binding | - | 0.6166 | 61.66% |
| Glucocorticoid receptor binding | + | 0.8803 | 88.03% |
| Aromatase binding | + | 0.7535 | 75.35% |
| PPAR gamma | + | 0.7448 | 74.48% |
| Honey bee toxicity | - | 0.9170 | 91.70% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.6495 | 64.95% |
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 | 99.55% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.30% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.93% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.57% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.29% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.16% | 95.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.43% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.00% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.26% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.26% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.43% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 84.26% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.15% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.06% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.53% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.94% | 93.99% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.82% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.21% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129882172 |
| LOTUS | LTS0244433 |
| wikiData | Q77376324 |