8-Methoxy-1,3,4-trihydroxy-5-(1',3',4'-trihydroxybutan-2-yl)xanthone
| Internal ID | 29f7bc85-4389-482b-aaca-5fc19b60cb12 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1,3,4-trihydroxy-8-methoxy-5-(1,3,4-trihydroxybutan-2-yl)xanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18O9/c1-26-12-3-2-7(8(5-19)11(23)6-20)17-14(12)16(25)13-9(21)4-10(22)15(24)18(13)27-17/h2-4,8,11,19-24H,5-6H2,1H3 |
| InChI Key | URDLPKQSSGHQQS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H18O9 |
| Molecular Weight | 378.30 g/mol |
| Exact Mass | 378.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| 8-methoxy-1,3,4-trihydroxy-5-(1',3',4'-trihydroxybutan-2-yl)xanthone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6925 | 69.25% |
| Caco-2 | - | 0.7455 | 74.55% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4898 | 48.98% |
| OATP2B1 inhibitior | - | 0.5567 | 55.67% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9761 | 97.61% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6615 | 66.15% |
| P-glycoprotein inhibitior | - | 0.7503 | 75.03% |
| P-glycoprotein substrate | - | 0.6401 | 64.01% |
| CYP3A4 substrate | + | 0.5499 | 54.99% |
| CYP2C9 substrate | - | 0.6258 | 62.58% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | - | 0.7788 | 77.88% |
| CYP2C9 inhibition | - | 0.9411 | 94.11% |
| CYP2C19 inhibition | - | 0.8034 | 80.34% |
| CYP2D6 inhibition | - | 0.8534 | 85.34% |
| CYP1A2 inhibition | - | 0.6285 | 62.85% |
| CYP2C8 inhibition | - | 0.6075 | 60.75% |
| CYP inhibitory promiscuity | - | 0.8245 | 82.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6669 | 66.69% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.8078 | 80.78% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.5464 | 54.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5826 | 58.26% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | - | 0.8767 | 87.67% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8396 | 83.96% |
| Acute Oral Toxicity (c) | III | 0.7101 | 71.01% |
| Estrogen receptor binding | + | 0.8659 | 86.59% |
| Androgen receptor binding | + | 0.7902 | 79.02% |
| Thyroid receptor binding | - | 0.5673 | 56.73% |
| Glucocorticoid receptor binding | + | 0.8682 | 86.82% |
| Aromatase binding | + | 0.7969 | 79.69% |
| PPAR gamma | + | 0.7798 | 77.98% |
| Honey bee toxicity | - | 0.8921 | 89.21% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.3766 | 37.66% |
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 | 98.52% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.46% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.96% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.42% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 87.95% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.93% | 90.20% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.37% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.21% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.07% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.74% | 98.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.58% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587622 |
| LOTUS | LTS0179581 |
| wikiData | Q77570498 |