1,3,5,6-Tetrahydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-4-(2-methylbut-3-en-2-yl)xanthen-9-one
| Internal ID | 9954d6cc-1c56-4cae-9fa6-15a7df00a653 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones |
| IUPAC Name | 1,3,5,6-tetrahydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-4-(2-methylbut-3-en-2-yl)xanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O7/c1-6-23(4,5)16-19(28)12(9-14(25)10(2)3)18(27)15-17(26)11-7-8-13(24)20(29)21(11)30-22(15)16/h6-8,14,24-25,27-29H,1-2,9H2,3-5H3 |
| InChI Key | WMHKGGITIQNIDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O7 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.6712 | 67.12% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5204 | 52.04% |
| OATP2B1 inhibitior | + | 0.5833 | 58.33% |
| OATP1B1 inhibitior | + | 0.8767 | 87.67% |
| OATP1B3 inhibitior | + | 0.9665 | 96.65% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5723 | 57.23% |
| P-glycoprotein inhibitior | - | 0.6635 | 66.35% |
| P-glycoprotein substrate | - | 0.5958 | 59.58% |
| CYP3A4 substrate | + | 0.5915 | 59.15% |
| CYP2C9 substrate | - | 0.5994 | 59.94% |
| CYP2D6 substrate | - | 0.8302 | 83.02% |
| CYP3A4 inhibition | - | 0.7695 | 76.95% |
| CYP2C9 inhibition | - | 0.5978 | 59.78% |
| CYP2C19 inhibition | + | 0.5362 | 53.62% |
| CYP2D6 inhibition | - | 0.8099 | 80.99% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5598 | 55.98% |
| CYP inhibitory promiscuity | - | 0.6511 | 65.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6952 | 69.52% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.6798 | 67.98% |
| Skin irritation | - | 0.7055 | 70.55% |
| Skin corrosion | - | 0.8796 | 87.96% |
| Ames mutagenesis | + | 0.5236 | 52.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3949 | 39.49% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6299 | 62.99% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6563 | 65.63% |
| Acute Oral Toxicity (c) | III | 0.5878 | 58.78% |
| Estrogen receptor binding | + | 0.8269 | 82.69% |
| Androgen receptor binding | + | 0.5569 | 55.69% |
| Thyroid receptor binding | + | 0.5951 | 59.51% |
| Glucocorticoid receptor binding | + | 0.8072 | 80.72% |
| Aromatase binding | + | 0.7388 | 73.88% |
| PPAR gamma | + | 0.7986 | 79.86% |
| Honey bee toxicity | - | 0.7963 | 79.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 99.06% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.90% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.79% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.40% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.37% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.05% | 92.29% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.27% | 98.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.55% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.54% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12178330 |
| LOTUS | LTS0057703 |
| wikiData | Q105308575 |