Wentixanthone A
| Internal ID | 94cdeb93-74f6-4120-b455-2842c7b52473 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 4-O-[(2S)-2,3-dihydroxypropyl] 1-O-methyl 6,8-dihydroxy-3-methyl-9-oxoxanthene-1,4-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O10/c1-8-3-11(19(26)28-2)15-17(25)16-12(24)4-9(22)5-13(16)30-18(15)14(8)20(27)29-7-10(23)6-21/h3-5,10,21-24H,6-7H2,1-2H3/t10-/m0/s1 |
| InChI Key | LQGDSHBIUYDSQX-JTQLQIEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O10 |
| Molecular Weight | 418.30 g/mol |
| Exact Mass | 418.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 4-O-[(2S)-2,3-dihydroxypropyl] 1-O-methyl 6,8-dihydroxy-3-methyl-9-oxoxanthene-1,4-dicarboxylate |
| 4-O-((2S)-2,3-dihydroxypropyl) 1-O-methyl 6,8-dihydroxy-3-methyl-9-oxoxanthene-1,4-dicarboxylate |
| RefChem:194815 |
| 4-(2S)-2,3-Dihydroxypropyl 1-methyl 6,8-dihydroxy-3-methyl-9-oxo-9H-xanthene-1,4-dicarboxylic acid |
| CHEMBL4546924 |
| CHEBI:227172 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6198 | 61.98% |
| Caco-2 | - | 0.7320 | 73.20% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.4494 | 44.94% |
| OATP2B1 inhibitior | - | 0.7066 | 70.66% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8189 | 81.89% |
| P-glycoprotein inhibitior | - | 0.6509 | 65.09% |
| P-glycoprotein substrate | - | 0.6046 | 60.46% |
| CYP3A4 substrate | + | 0.6056 | 60.56% |
| CYP2C9 substrate | - | 0.5865 | 58.65% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.9045 | 90.45% |
| CYP2C9 inhibition | - | 0.9476 | 94.76% |
| CYP2C19 inhibition | - | 0.9244 | 92.44% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.7959 | 79.59% |
| CYP2C8 inhibition | + | 0.6080 | 60.80% |
| CYP inhibitory promiscuity | - | 0.9312 | 93.12% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7445 | 74.45% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8013 | 80.13% |
| Skin irritation | - | 0.8521 | 85.21% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6063 | 60.63% |
| Micronuclear | + | 0.6233 | 62.33% |
| Hepatotoxicity | + | 0.5300 | 53.00% |
| skin sensitisation | - | 0.8877 | 88.77% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7751 | 77.51% |
| Acute Oral Toxicity (c) | III | 0.7144 | 71.44% |
| Estrogen receptor binding | + | 0.9114 | 91.14% |
| Androgen receptor binding | + | 0.6637 | 66.37% |
| Thyroid receptor binding | - | 0.6565 | 65.65% |
| Glucocorticoid receptor binding | + | 0.8013 | 80.13% |
| Aromatase binding | + | 0.6029 | 60.29% |
| PPAR gamma | + | 0.5738 | 57.38% |
| Honey bee toxicity | - | 0.8727 | 87.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6903 | 69.03% |
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 | 97.89% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.96% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.13% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.26% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.91% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.64% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.04% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.60% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.86% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.88% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.24% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.28% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 83.19% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.02% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.43% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.12% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.11% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682317 |
| LOTUS | LTS0225204 |
| wikiData | Q105155503 |