2-hydroxy-1-(hydroxymethyl)-7,8-dimethoxy-3-methyl-9H-xanthen-9-one
| Internal ID | f8032d7f-c729-4384-a969-dafb69f315d9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2-hydroxy-1-(hydroxymethyl)-7,8-dimethoxy-3-methylxanthen-9-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1O)CO)C(=O)C3=C(O2)C=CC(=C3OC)OC |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1O)CO)C(=O)C3=C(O2)C=CC(=C3OC)OC |
| InChI | InChI=1S/C17H16O6/c1-8-6-12-13(9(7-18)15(8)19)16(20)14-10(23-12)4-5-11(21-2)17(14)22-3/h4-6,18-19H,7H2,1-3H3 |
| InChI Key | CLHDFKDJTJWRBE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8767 | 87.67% |
| Caco-2 | + | 0.8058 | 80.58% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5067 | 50.67% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.8026 | 80.26% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6617 | 66.17% |
| P-glycoprotein substrate | - | 0.8249 | 82.49% |
| CYP3A4 substrate | + | 0.5127 | 51.27% |
| CYP2C9 substrate | - | 0.8226 | 82.26% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.7020 | 70.20% |
| CYP2C9 inhibition | - | 0.7084 | 70.84% |
| CYP2C19 inhibition | - | 0.6347 | 63.47% |
| CYP2D6 inhibition | - | 0.8674 | 86.74% |
| CYP1A2 inhibition | + | 0.7159 | 71.59% |
| CYP2C8 inhibition | + | 0.5524 | 55.24% |
| CYP inhibitory promiscuity | + | 0.6102 | 61.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7573 | 75.73% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | + | 0.5655 | 56.55% |
| Skin irritation | - | 0.8128 | 81.28% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5601 | 56.01% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8666 | 86.66% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9388 | 93.88% |
| Acute Oral Toxicity (c) | III | 0.6836 | 68.36% |
| Estrogen receptor binding | + | 0.8491 | 84.91% |
| Androgen receptor binding | + | 0.7889 | 78.89% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8445 | 84.45% |
| Aromatase binding | + | 0.8172 | 81.72% |
| PPAR gamma | + | 0.8563 | 85.63% |
| Honey bee toxicity | - | 0.9398 | 93.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7341 | 73.41% |
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 | 95.54% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.06% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.44% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.24% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.95% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.54% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.11% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.39% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.53% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.89% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.43% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.07% | 86.92% |
| CHEMBL3194 | P02766 | Transthyretin | 81.56% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683390 |
| LOTUS | LTS0114539 |
| wikiData | Q104963433 |