1-Hydroxy-8-(hydroxymethyl)-2-(4-hydroxy-3-methylbut-2-enyl)-6-methylxanthen-9-one
| Internal ID | 5e456afd-5b5c-45bc-9731-f9418c2565f3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones |
| IUPAC Name | 1-hydroxy-8-(hydroxymethyl)-2-(4-hydroxy-3-methylbut-2-enyl)-6-methylxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O5/c1-11(9-21)3-4-13-5-6-15-18(19(13)23)20(24)17-14(10-22)7-12(2)8-16(17)25-15/h3,5-8,21-23H,4,9-10H2,1-2H3 |
| InChI Key | JYCKCQUXMHGSKQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.5355 | 53.55% |
| Blood Brain Barrier | + | 0.5178 | 51.78% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7539 | 75.39% |
| OATP2B1 inhibitior | + | 0.5771 | 57.71% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7654 | 76.54% |
| P-glycoprotein inhibitior | - | 0.6916 | 69.16% |
| P-glycoprotein substrate | - | 0.8195 | 81.95% |
| CYP3A4 substrate | + | 0.5500 | 55.00% |
| CYP2C9 substrate | - | 0.5826 | 58.26% |
| CYP2D6 substrate | - | 0.8345 | 83.45% |
| CYP3A4 inhibition | + | 0.5699 | 56.99% |
| CYP2C9 inhibition | - | 0.5311 | 53.11% |
| CYP2C19 inhibition | + | 0.6681 | 66.81% |
| CYP2D6 inhibition | - | 0.7227 | 72.27% |
| CYP1A2 inhibition | + | 0.8426 | 84.26% |
| CYP2C8 inhibition | - | 0.6173 | 61.73% |
| CYP inhibitory promiscuity | + | 0.7205 | 72.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6909 | 69.09% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7231 | 72.31% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | + | 0.7836 | 78.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4196 | 41.96% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7930 | 79.30% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8446 | 84.46% |
| Acute Oral Toxicity (c) | III | 0.5039 | 50.39% |
| Estrogen receptor binding | + | 0.8711 | 87.11% |
| Androgen receptor binding | + | 0.8024 | 80.24% |
| Thyroid receptor binding | - | 0.5236 | 52.36% |
| Glucocorticoid receptor binding | + | 0.8780 | 87.80% |
| Aromatase binding | + | 0.7792 | 77.92% |
| PPAR gamma | + | 0.9247 | 92.47% |
| Honey bee toxicity | - | 0.8791 | 87.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 98.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.33% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.73% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.31% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.15% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.97% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.53% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.97% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78115904 |
| LOTUS | LTS0104199 |
| wikiData | Q105136923 |