Euphorbetin
| Internal ID | 3b92a9fb-9a0f-41ce-bee8-c590b1cb84c8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenols |
| IUPAC Name | 5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one |
| SMILES (Canonical) | C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O |
| SMILES (Isomeric) | C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O |
| InChI | InChI=1S/C18H10O8/c19-9-5-11-7(1-3-13(21)25-11)15(17(9)23)16-8-2-4-14(22)26-12(8)6-10(20)18(16)24/h1-6,19-20,23-24H |
| InChI Key | MFAPGDLENWJYSK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H10O8 |
| Molecular Weight | 354.30 g/mol |
| Exact Mass | 354.03756727 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 35897-99-5 |
| 5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one |
| SCHEMBL18172254 |
| HY-N7671 |
| AKOS040763728 |
| CS-0135174 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8557 | 85.57% |
| Caco-2 | - | 0.8926 | 89.26% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7979 | 79.79% |
| OATP2B1 inhibitior | - | 0.6711 | 67.11% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.9842 | 98.42% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7572 | 75.72% |
| P-glycoprotein inhibitior | - | 0.8225 | 82.25% |
| P-glycoprotein substrate | - | 0.9544 | 95.44% |
| CYP3A4 substrate | - | 0.6632 | 66.32% |
| CYP2C9 substrate | - | 0.8157 | 81.57% |
| CYP2D6 substrate | - | 0.8422 | 84.22% |
| CYP3A4 inhibition | - | 0.8928 | 89.28% |
| CYP2C9 inhibition | + | 0.7780 | 77.80% |
| CYP2C19 inhibition | - | 0.7801 | 78.01% |
| CYP2D6 inhibition | - | 0.9647 | 96.47% |
| CYP1A2 inhibition | - | 0.7116 | 71.16% |
| CYP2C8 inhibition | - | 0.7427 | 74.27% |
| CYP inhibitory promiscuity | - | 0.9223 | 92.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6958 | 69.58% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | + | 0.9253 | 92.53% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8101 | 81.01% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7335 | 73.35% |
| Acute Oral Toxicity (c) | II | 0.7099 | 70.99% |
| Estrogen receptor binding | + | 0.8564 | 85.64% |
| Androgen receptor binding | + | 0.8559 | 85.59% |
| Thyroid receptor binding | - | 0.5197 | 51.97% |
| Glucocorticoid receptor binding | + | 0.8658 | 86.58% |
| Aromatase binding | + | 0.5292 | 52.92% |
| PPAR gamma | + | 0.8138 | 81.38% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 | 99.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.89% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.90% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.44% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.89% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 87.32% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.52% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.62% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.45% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.27% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.12% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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