Isoeuphorbetin
| Internal ID | a12aea07-9130-4f4a-9fec-7d84bf76b37d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenols |
| IUPAC Name | 8-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one |
| SMILES (Canonical) | C1=CC(=O)OC2=C(C(=C(C=C21)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O |
| SMILES (Isomeric) | C1=CC(=O)OC2=C(C(=C(C=C21)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O |
| InChI | InChI=1S/C18H10O8/c19-9-5-7-1-3-13(22)26-18(7)15(17(9)24)14-8-2-4-12(21)25-11(8)6-10(20)16(14)23/h1-6,19-20,23-24H |
| InChI Key | MCLQXBHUUFURBK-UHFFFAOYSA-N |
| Popularity | 0 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 |
| 50886-61-8 |
| 50677-55-9 |
| 8-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one |
| 6,6',7,7'-Tetrahydroxy-5,8'-bi[2H-1-benzopyran]-2,2'-dione |
| HY-N7672 |
| CS-0135175 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8557 | 85.57% |
| Caco-2 | - | 0.9294 | 92.94% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7979 | 79.79% |
| OATP2B1 inhibitior | - | 0.5455 | 54.55% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9842 | 98.42% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8137 | 81.37% |
| P-glycoprotein inhibitior | - | 0.8468 | 84.68% |
| P-glycoprotein substrate | - | 0.9231 | 92.31% |
| CYP3A4 substrate | - | 0.6339 | 63.39% |
| 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 | - | 0.5699 | 56.99% |
| CYP inhibitory promiscuity | - | 0.9223 | 92.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6958 | 69.58% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | + | 0.8716 | 87.16% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8664 | 86.64% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8485 | 84.85% |
| Acute Oral Toxicity (c) | II | 0.7099 | 70.99% |
| Estrogen receptor binding | + | 0.8654 | 86.54% |
| Androgen receptor binding | + | 0.8839 | 88.39% |
| Thyroid receptor binding | - | 0.6290 | 62.90% |
| Glucocorticoid receptor binding | + | 0.8270 | 82.70% |
| Aromatase binding | + | 0.5821 | 58.21% |
| PPAR gamma | + | 0.8017 | 80.17% |
| Honey bee toxicity | - | 0.9371 | 93.71% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 | 99.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.64% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.25% | 98.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.85% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.85% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.55% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 87.28% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.59% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.46% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.86% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.69% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.23% | 95.64% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.40% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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