1,3,7-Trihydroxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methylbutyl)-xanthone
| Internal ID | 27fdbb61-6843-4a33-9e88-24632bb42ea3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones |
| IUPAC Name | 1,3,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O6/c1-12(2)5-6-14-16(25)11-18-20(21(14)26)22(27)19-13(9-10-23(3,4)28)15(24)7-8-17(19)29-18/h5,7-8,11,24-26,28H,6,9-10H2,1-4H3 |
| InChI Key | XOGADRPXOSJXPO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H26O6 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| RefChem:906842 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.5298 | 52.98% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6573 | 65.73% |
| OATP2B1 inhibitior | + | 0.5787 | 57.87% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5658 | 56.58% |
| P-glycoprotein inhibitior | - | 0.5526 | 55.26% |
| P-glycoprotein substrate | - | 0.7203 | 72.03% |
| CYP3A4 substrate | + | 0.5429 | 54.29% |
| CYP2C9 substrate | - | 0.5826 | 58.26% |
| CYP2D6 substrate | - | 0.8403 | 84.03% |
| CYP3A4 inhibition | + | 0.5197 | 51.97% |
| CYP2C9 inhibition | - | 0.5353 | 53.53% |
| CYP2C19 inhibition | + | 0.5746 | 57.46% |
| CYP2D6 inhibition | - | 0.7410 | 74.10% |
| CYP1A2 inhibition | + | 0.7348 | 73.48% |
| CYP2C8 inhibition | + | 0.5053 | 50.53% |
| CYP inhibitory promiscuity | + | 0.6243 | 62.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6773 | 67.73% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.5337 | 53.37% |
| Skin irritation | - | 0.6947 | 69.47% |
| Skin corrosion | - | 0.9091 | 90.91% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4335 | 43.35% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6218 | 62.18% |
| skin sensitisation | - | 0.7236 | 72.36% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8988 | 89.88% |
| Acute Oral Toxicity (c) | III | 0.4748 | 47.48% |
| Estrogen receptor binding | + | 0.8959 | 89.59% |
| Androgen receptor binding | + | 0.7984 | 79.84% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.8836 | 88.36% |
| Aromatase binding | + | 0.7486 | 74.86% |
| PPAR gamma | + | 0.9389 | 93.89% |
| Honey bee toxicity | - | 0.8251 | 82.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 99.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.41% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.08% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.10% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.73% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.83% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.12% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.60% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.89% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.67% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.95% | 90.71% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.30% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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