Emerixanthone A
| Internal ID | 5d97dbcf-84ce-451a-973f-771845cbbdfa |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | (1R,2S)-8-[(2S)-3-chloro-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one |
| SMILES (Canonical) | CC1=CC2=C(C3=C1OCC(C3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC(C(C)(C)Cl)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C[C@@H](C(C)(C)Cl)O)O |
| InChI | InChI=1S/C25H27ClO6/c1-11(2)14-10-31-23-12(3)8-16-19(20(23)21(14)29)22(30)18-15(27)7-6-13(24(18)32-16)9-17(28)25(4,5)26/h6-8,14,17,21,27-29H,1,9-10H2,2-5H3/t14-,17+,21-/m1/s1 |
| InChI Key | ZBWJGCYJNCJUFS-DAESXHAQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H27ClO6 |
| Molecular Weight | 458.90 g/mol |
| Exact Mass | 458.1496163 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 16-Chlorotajixanthone |
| CHEMBL1801930 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.7030 | 70.30% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7295 | 72.95% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9153 | 91.53% |
| P-glycoprotein inhibitior | + | 0.6258 | 62.58% |
| P-glycoprotein substrate | - | 0.5127 | 51.27% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 0.5802 | 58.02% |
| CYP2D6 substrate | - | 0.8083 | 80.83% |
| CYP3A4 inhibition | - | 0.8458 | 84.58% |
| CYP2C9 inhibition | - | 0.5416 | 54.16% |
| CYP2C19 inhibition | + | 0.5762 | 57.62% |
| CYP2D6 inhibition | - | 0.8784 | 87.84% |
| CYP1A2 inhibition | + | 0.5951 | 59.51% |
| CYP2C8 inhibition | + | 0.5895 | 58.95% |
| CYP inhibitory promiscuity | - | 0.5606 | 56.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8151 | 81.51% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9133 | 91.33% |
| Skin irritation | - | 0.7446 | 74.46% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4264 | 42.64% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5320 | 53.20% |
| skin sensitisation | - | 0.6787 | 67.87% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7222 | 72.22% |
| Acute Oral Toxicity (c) | III | 0.5866 | 58.66% |
| Estrogen receptor binding | + | 0.7915 | 79.15% |
| Androgen receptor binding | + | 0.6914 | 69.14% |
| Thyroid receptor binding | + | 0.6355 | 63.55% |
| Glucocorticoid receptor binding | + | 0.8476 | 84.76% |
| Aromatase binding | + | 0.7970 | 79.70% |
| PPAR gamma | + | 0.8170 | 81.70% |
| Honey bee toxicity | - | 0.6782 | 67.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 98.58% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.42% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.70% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.28% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.29% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.17% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.10% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.06% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.92% | 89.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.71% | 96.61% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.56% | 90.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.16% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.16% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.06% | 91.49% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.80% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.37% | 96.77% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.91% | 93.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.49% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.23% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.56% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.50% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56673327 |
| LOTUS | LTS0128776 |
| wikiData | Q105370877 |