8-Hydroxy-1-(hydroxymethyl)-3-methylxanthone
| Internal ID | b86be9d2-860e-455d-8741-56716fe49f75 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 8-hydroxy-1-(hydroxymethyl)-3-methylxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O4/c1-8-5-9(7-16)13-12(6-8)19-11-4-2-3-10(17)14(11)15(13)18/h2-6,16-17H,7H2,1H3 |
| InChI Key | KYDDOVSKVVVESS-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C15H12O4 |
| Molecular Weight | 256.25 g/mol |
| Exact Mass | 256.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 60883-98-9 |
| CHEMBL463331 |
| orb1992091 |
| SCHEMBL28718927 |
| AKOS040734651 |
| 1-hydroxy-6-methyl-8-hydroxymethylxanthone |
| T124554 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | + | 0.6422 | 64.22% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6706 | 67.06% |
| OATP2B1 inhibitior | - | 0.7072 | 70.72% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6289 | 62.89% |
| P-glycoprotein inhibitior | - | 0.9189 | 91.89% |
| P-glycoprotein substrate | - | 0.9085 | 90.85% |
| CYP3A4 substrate | + | 0.5086 | 50.86% |
| CYP2C9 substrate | - | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.5575 | 55.75% |
| CYP2C19 inhibition | - | 0.5814 | 58.14% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | + | 0.8596 | 85.96% |
| CYP2C8 inhibition | - | 0.7513 | 75.13% |
| CYP inhibitory promiscuity | + | 0.6270 | 62.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.6050 | 60.50% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | + | 0.6344 | 63.44% |
| Skin irritation | - | 0.7083 | 70.83% |
| Skin corrosion | - | 0.9772 | 97.72% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8025 | 80.25% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5606 | 56.06% |
| Acute Oral Toxicity (c) | III | 0.7382 | 73.82% |
| Estrogen receptor binding | + | 0.8117 | 81.17% |
| Androgen receptor binding | + | 0.7972 | 79.72% |
| Thyroid receptor binding | - | 0.6202 | 62.02% |
| Glucocorticoid receptor binding | + | 0.9267 | 92.67% |
| Aromatase binding | + | 0.6888 | 68.88% |
| PPAR gamma | + | 0.8650 | 86.50% |
| Honey bee toxicity | - | 0.9661 | 96.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7151 | 71.51% |
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 | 97.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.80% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.67% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.12% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.81% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.34% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.28% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.87% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.24% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.48% | 93.65% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.45% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21775666 |
| LOTUS | LTS0230361 |
| wikiData | Q104665500 |