1-Hydroxy-2,3-methylenedioxyxanthone
| Internal ID | 0c271c93-ee49-4405-9da3-07ccfcee4bc3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 11-hydroxy-[1,3]dioxolo[4,5-b]xanthen-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H8O5/c15-12-7-3-1-2-4-8(7)19-9-5-10-14(18-6-17-10)13(16)11(9)12/h1-5,16H,6H2 |
| InChI Key | ABJOMJOCHDSHTG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H8O5 |
| Molecular Weight | 256.21 g/mol |
| Exact Mass | 256.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9698 | 96.98% |
| Caco-2 | + | 0.5611 | 56.11% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7581 | 75.81% |
| OATP2B1 inhibitior | - | 0.7207 | 72.07% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7773 | 77.73% |
| P-glycoprotein inhibitior | - | 0.5514 | 55.14% |
| P-glycoprotein substrate | - | 0.9061 | 90.61% |
| CYP3A4 substrate | - | 0.5080 | 50.80% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | + | 0.6222 | 62.22% |
| CYP2C9 inhibition | + | 0.5688 | 56.88% |
| CYP2C19 inhibition | - | 0.5542 | 55.42% |
| CYP2D6 inhibition | + | 0.5106 | 51.06% |
| CYP1A2 inhibition | + | 0.7893 | 78.93% |
| CYP2C8 inhibition | - | 0.7331 | 73.31% |
| CYP inhibitory promiscuity | - | 0.5493 | 54.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4838 | 48.38% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | + | 0.8640 | 86.40% |
| Skin irritation | - | 0.5329 | 53.29% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6690 | 66.90% |
| Micronuclear | + | 0.8174 | 81.74% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7462 | 74.62% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7610 | 76.10% |
| Acute Oral Toxicity (c) | II | 0.4581 | 45.81% |
| Estrogen receptor binding | + | 0.7353 | 73.53% |
| Androgen receptor binding | + | 0.8081 | 80.81% |
| Thyroid receptor binding | + | 0.6552 | 65.52% |
| Glucocorticoid receptor binding | + | 0.8708 | 87.08% |
| Aromatase binding | + | 0.8759 | 87.59% |
| PPAR gamma | + | 0.9076 | 90.76% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8858 | 88.58% |
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 | 99.46% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.74% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.59% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.71% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.12% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.51% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.82% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.39% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.20% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.04% | 89.63% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.66% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85901229 |
| LOTUS | LTS0223419 |
| wikiData | Q104908640 |