2,8-Dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroxanthen-9-one
| Internal ID | 9d9d85ea-cb98-4404-a5a0-057a96effa43 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O4/c1-7-6-11-12(8(2)14(7)17)15(18)13-9(16)4-3-5-10(13)19-11/h3-5,7-8,14,16-17H,6H2,1-2H3 |
| InChI Key | ZKZJGALMTQUKFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16O4 |
| Molecular Weight | 260.28 g/mol |
| Exact Mass | 260.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.6153 | 61.53% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7760 | 77.60% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9232 | 92.32% |
| OATP1B3 inhibitior | + | 0.9691 | 96.91% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7711 | 77.11% |
| P-glycoprotein inhibitior | - | 0.9041 | 90.41% |
| P-glycoprotein substrate | - | 0.7859 | 78.59% |
| CYP3A4 substrate | + | 0.5059 | 50.59% |
| CYP2C9 substrate | + | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8092 | 80.92% |
| CYP3A4 inhibition | - | 0.7224 | 72.24% |
| CYP2C9 inhibition | - | 0.5733 | 57.33% |
| CYP2C19 inhibition | - | 0.6160 | 61.60% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | + | 0.9208 | 92.08% |
| CYP2C8 inhibition | - | 0.8230 | 82.30% |
| CYP inhibitory promiscuity | - | 0.7319 | 73.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6206 | 62.06% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.7391 | 73.91% |
| Skin irritation | - | 0.6904 | 69.04% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8372 | 83.72% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8004 | 80.04% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6797 | 67.97% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | + | 0.7460 | 74.60% |
| Androgen receptor binding | + | 0.5575 | 55.75% |
| Thyroid receptor binding | - | 0.5862 | 58.62% |
| Glucocorticoid receptor binding | + | 0.7043 | 70.43% |
| Aromatase binding | + | 0.5209 | 52.09% |
| PPAR gamma | + | 0.7555 | 75.55% |
| Honey bee toxicity | - | 0.9440 | 94.40% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9482 | 94.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.63% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.06% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.26% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.13% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.69% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.74% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.60% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.23% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.34% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162951656 |
| LOTUS | LTS0013580 |
| wikiData | Q105378811 |