Sek 15
| Internal ID | adfa94ac-5be4-4573-8747-82cb571f6f1d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 6-[[2-(2,4-dihydroxy-6-methylbenzoyl)-3,5-dihydroxyphenyl]methyl]-4-hydroxypyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O8/c1-9-2-11(21)6-15(24)18(9)20(27)19-10(3-12(22)7-16(19)25)4-14-5-13(23)8-17(26)28-14/h2-3,5-8,21-25H,4H2,1H3 |
| InChI Key | FJDDUXMREGIDCD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H16O8 |
| Molecular Weight | 384.30 g/mol |
| Exact Mass | 384.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| 6-((2-(2,4-dihydroxy-6-methylbenzoyl)-3,5-dihydroxyphenyl)methyl)-4-hydroxypyran-2-one |
| 6-[[2-(2,4-dihydroxy-6-methylbenzoyl)-3,5-dihydroxyphenyl]methyl]-4-hydroxypyran-2-one |
| RefChem:931575 |
| SEK-15 |
| SCHEMBL29769718 |
| CHEBI:207253 |
| DTXSID801043697 |
| 6-[2-(2,4-Dihydroxy-6-methylbenzoyl)-3,5-dihydroxybenzyl]-4-hydroxy-2H-pyran-2-one |
| 223692-93-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5755 | 57.55% |
| Caco-2 | + | 0.5795 | 57.95% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8385 | 83.85% |
| OATP2B1 inhibitior | + | 0.5736 | 57.36% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9070 | 90.70% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5421 | 54.21% |
| P-glycoprotein inhibitior | - | 0.7974 | 79.74% |
| P-glycoprotein substrate | - | 0.9102 | 91.02% |
| CYP3A4 substrate | - | 0.5052 | 50.52% |
| CYP2C9 substrate | + | 0.6779 | 67.79% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | + | 0.5887 | 58.87% |
| CYP2C9 inhibition | + | 0.7251 | 72.51% |
| CYP2C19 inhibition | - | 0.7629 | 76.29% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.9170 | 91.70% |
| CYP2C8 inhibition | - | 0.5590 | 55.90% |
| CYP inhibitory promiscuity | - | 0.6456 | 64.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.7095 | 70.95% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.6283 | 62.83% |
| Skin irritation | - | 0.7076 | 70.76% |
| Skin corrosion | - | 0.8639 | 86.39% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6952 | 69.52% |
| Micronuclear | + | 0.7259 | 72.59% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.9041 | 90.41% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4573 | 45.73% |
| Acute Oral Toxicity (c) | III | 0.3781 | 37.81% |
| Estrogen receptor binding | + | 0.8614 | 86.14% |
| Androgen receptor binding | + | 0.7449 | 74.49% |
| Thyroid receptor binding | - | 0.6160 | 61.60% |
| Glucocorticoid receptor binding | + | 0.8261 | 82.61% |
| Aromatase binding | + | 0.6254 | 62.54% |
| PPAR gamma | + | 0.7969 | 79.69% |
| Honey bee toxicity | - | 0.9070 | 90.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9184 | 91.84% |
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 | 98.28% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.95% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.65% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.07% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.47% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.36% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.97% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.52% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.37% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.01% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.53% | 93.65% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.16% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.76% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54715766 |
| LOTUS | LTS0107471 |
| wikiData | Q77484190 |