Chrestoxanthone A
| Internal ID | 87eaee27-c4ba-46d3-a084-29a7538f47d6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H23NO9/c1-9-5-10-6-11-7-14-18-19(15(11)21(30)16(10)27(33)28-9)23(32)20-22(31)17-12(29)3-4-13(34-2)24(17)37-26(20)25(18)36-8-35-14/h5-6,12-14,29-30,32H,3-4,7-8H2,1-2H3,(H,28,33)/t12-,13+,14+/m0/s1 |
| InChI Key | FUGWQVNDHPVPMW-BFHYXJOUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H23NO9 |
| Molecular Weight | 505.50 g/mol |
| Exact Mass | 505.13728131 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7807 | 78.07% |
| Caco-2 | - | 0.7873 | 78.73% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4186 | 41.86% |
| OATP2B1 inhibitior | - | 0.7190 | 71.90% |
| OATP1B1 inhibitior | + | 0.8508 | 85.08% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8671 | 86.71% |
| P-glycoprotein inhibitior | + | 0.6619 | 66.19% |
| P-glycoprotein substrate | + | 0.6437 | 64.37% |
| CYP3A4 substrate | + | 0.6804 | 68.04% |
| CYP2C9 substrate | + | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.6202 | 62.02% |
| CYP2C9 inhibition | - | 0.8582 | 85.82% |
| CYP2C19 inhibition | - | 0.7790 | 77.90% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.5564 | 55.64% |
| CYP2C8 inhibition | + | 0.6289 | 62.89% |
| CYP inhibitory promiscuity | - | 0.8339 | 83.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6440 | 64.40% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | - | 0.8193 | 81.93% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6925 | 69.25% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5520 | 55.20% |
| skin sensitisation | - | 0.8741 | 87.41% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8471 | 84.71% |
| Acute Oral Toxicity (c) | III | 0.6481 | 64.81% |
| Estrogen receptor binding | + | 0.8430 | 84.30% |
| Androgen receptor binding | + | 0.7887 | 78.87% |
| Thyroid receptor binding | - | 0.5159 | 51.59% |
| Glucocorticoid receptor binding | + | 0.7783 | 77.83% |
| Aromatase binding | + | 0.6066 | 60.66% |
| PPAR gamma | + | 0.7007 | 70.07% |
| Honey bee toxicity | - | 0.6818 | 68.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4744 | 47.44% |
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 | 98.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.28% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.95% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.96% | 92.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.61% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.07% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.65% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.00% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.76% | 92.94% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.73% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.44% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.05% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.88% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.37% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.18% | 93.03% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.13% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.08% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.77% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.01% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.45% | 89.34% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.52% | 85.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.25% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132526671 |
| LOTUS | LTS0177450 |
| wikiData | Q77383308 |