Aspergixanthone K
| Internal ID | 0d047f7c-5597-409c-9391-83065caacd7e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | (1R,2S)-1,11-dihydroxy-8-[(1R,2S)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H28O7/c1-11(2)15-10-32-24-13(5)9-17-19(20(24)22(15)29)23(30)18-16(27)8-7-14(25(18)33-17)26(31-6)21(28)12(3)4/h7-9,15,21-22,26-29H,1,3,10H2,2,4-6H3/t15-,21+,22-,26-/m1/s1 |
| InChI Key | IDULGMFKHUPETB-HLOKDREVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H28O7 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.6595 | 65.95% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5917 | 59.17% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4706 | 47.06% |
| P-glycoprotein inhibitior | + | 0.6480 | 64.80% |
| P-glycoprotein substrate | + | 0.5546 | 55.46% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | - | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | - | 0.5227 | 52.27% |
| CYP2C9 inhibition | - | 0.5766 | 57.66% |
| CYP2C19 inhibition | + | 0.7512 | 75.12% |
| CYP2D6 inhibition | - | 0.8133 | 81.33% |
| CYP1A2 inhibition | + | 0.7813 | 78.13% |
| CYP2C8 inhibition | + | 0.6117 | 61.17% |
| CYP inhibitory promiscuity | + | 0.5964 | 59.64% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7722 | 77.22% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8400 | 84.00% |
| Skin irritation | - | 0.7509 | 75.09% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4647 | 46.47% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5575 | 55.75% |
| skin sensitisation | - | 0.7539 | 75.39% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7383 | 73.83% |
| Acute Oral Toxicity (c) | III | 0.5028 | 50.28% |
| Estrogen receptor binding | + | 0.7125 | 71.25% |
| Androgen receptor binding | + | 0.6848 | 68.48% |
| Thyroid receptor binding | + | 0.5909 | 59.09% |
| Glucocorticoid receptor binding | + | 0.7800 | 78.00% |
| Aromatase binding | + | 0.6473 | 64.73% |
| PPAR gamma | + | 0.7364 | 73.64% |
| Honey bee toxicity | - | 0.6629 | 66.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 98.57% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.34% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.43% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.09% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.81% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.68% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.36% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.91% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.57% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.08% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.01% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.75% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.24% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.64% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.02% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.66% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.02% | 95.89% |
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 | 139590716 |
| LOTUS | LTS0102808 |
| wikiData | Q105111541 |