(3S,11E)-14-(Acetyloxy)-3,4,5,6,9,10-hexahydro-16-hydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione
| Internal ID | 70ec3376-ca5b-4bdf-a10a-3f6f815ff53a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones |
| IUPAC Name | [(4S,12E)-18-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O6/c1-13-7-6-10-16(22)9-5-3-4-8-15-11-17(26-14(2)21)12-18(23)19(15)20(24)25-13/h4,8,11-13,23H,3,5-7,9-10H2,1-2H3/b8-4+/t13-/m0/s1 |
| InChI Key | CTKJAUGEWDLMLQ-GBVBUYCNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 119950-10-6 |
| ((4S,12E)-18-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo(12.4.0)octadeca-1(14),12,15,17-tetraen-16-yl) acetate |
| [(4S,12E)-18-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] acetate |
| RefChem:69359 |
| CHEMBL3827476 |
| DTXSID401109081 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6121 | 61.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6813 | 68.13% |
| P-glycoprotein inhibitior | - | 0.6360 | 63.60% |
| P-glycoprotein substrate | - | 0.8255 | 82.55% |
| CYP3A4 substrate | + | 0.6022 | 60.22% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | + | 0.5059 | 50.59% |
| CYP2C9 inhibition | - | 0.8885 | 88.85% |
| CYP2C19 inhibition | - | 0.7230 | 72.30% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | + | 0.6929 | 69.29% |
| CYP2C8 inhibition | - | 0.5741 | 57.41% |
| CYP inhibitory promiscuity | - | 0.9335 | 93.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8755 | 87.55% |
| Carcinogenicity (trinary) | Non-required | 0.7145 | 71.45% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | - | 0.9329 | 93.29% |
| Skin irritation | - | 0.6864 | 68.64% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7501 | 75.01% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.7662 | 76.62% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7031 | 70.31% |
| Acute Oral Toxicity (c) | III | 0.4490 | 44.90% |
| Estrogen receptor binding | + | 0.7499 | 74.99% |
| Androgen receptor binding | + | 0.8223 | 82.23% |
| Thyroid receptor binding | - | 0.6404 | 64.04% |
| Glucocorticoid receptor binding | + | 0.7884 | 78.84% |
| Aromatase binding | + | 0.6295 | 62.95% |
| PPAR gamma | + | 0.5546 | 55.46% |
| Honey bee toxicity | - | 0.8439 | 84.39% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 99.32% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.99% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.82% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.79% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.98% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.84% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.20% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.61% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.74% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.58% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.39% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.56% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.23% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.43% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.84% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.65% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.35% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.35% | 96.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.23% | 82.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14213486 |
| LOTUS | LTS0275648 |
| wikiData | Q104969842 |