4,5-dihydroxy-2-methyl-9H-xanthen-9-one
| Internal ID | bdb45a91-bf8c-4b8f-80f2-b555d701ff05 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 4,5-dihydroxy-2-methylxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H10O4/c1-7-5-9-12(17)8-3-2-4-10(15)13(8)18-14(9)11(16)6-7/h2-6,15-16H,1H3 |
| InChI Key | OLOSTSKYFIWGFM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H10O4 |
| Molecular Weight | 242.23 g/mol |
| Exact Mass | 242.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.5826 | 58.26% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6785 | 67.85% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.9425 | 94.25% |
| OATP1B3 inhibitior | + | 0.9912 | 99.12% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8323 | 83.23% |
| P-glycoprotein inhibitior | - | 0.7944 | 79.44% |
| P-glycoprotein substrate | - | 0.9452 | 94.52% |
| CYP3A4 substrate | - | 0.5203 | 52.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8190 | 81.90% |
| CYP3A4 inhibition | - | 0.5135 | 51.35% |
| CYP2C9 inhibition | - | 0.5898 | 58.98% |
| CYP2C19 inhibition | - | 0.7779 | 77.79% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | + | 0.9608 | 96.08% |
| CYP2C8 inhibition | - | 0.8047 | 80.47% |
| CYP inhibitory promiscuity | - | 0.5876 | 58.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5210 | 52.10% |
| Eye corrosion | - | 0.9649 | 96.49% |
| Eye irritation | + | 0.7633 | 76.33% |
| Skin irritation | + | 0.5569 | 55.69% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7406 | 74.06% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6603 | 66.03% |
| Acute Oral Toxicity (c) | III | 0.8820 | 88.20% |
| Estrogen receptor binding | + | 0.7515 | 75.15% |
| Androgen receptor binding | + | 0.7124 | 71.24% |
| Thyroid receptor binding | - | 0.5660 | 56.60% |
| Glucocorticoid receptor binding | + | 0.9172 | 91.72% |
| Aromatase binding | + | 0.7458 | 74.58% |
| PPAR gamma | + | 0.7833 | 78.33% |
| Honey bee toxicity | - | 0.9399 | 93.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7785 | 77.85% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.56% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.87% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.66% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.63% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.44% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.06% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.95% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.23% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.23% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.81% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682563 |
| LOTUS | LTS0187870 |
| wikiData | Q105194080 |