16-Hydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-8,14-dione
| Internal ID | 3d185f25-9a9b-42d7-bc5e-d3f2399e15fb |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones |
| IUPAC Name | 16-hydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-8,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O6/c1-11-5-3-6-12(20)7-4-8-16-18(25-16)14-9-13(23-2)10-15(21)17(14)19(22)24-11/h9-11,16,18,21H,3-8H2,1-2H3 |
| InChI Key | CIKHROSWJUFMED-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 16-Hydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-8,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6548a030-853d-11ee-953a-796ea2843210.jpg "2D Structure of 16-Hydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-8,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.5153 | 51.53% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7633 | 76.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4732 | 47.32% |
| P-glycoprotein inhibitior | - | 0.6279 | 62.79% |
| P-glycoprotein substrate | - | 0.8982 | 89.82% |
| CYP3A4 substrate | + | 0.5797 | 57.97% |
| CYP2C9 substrate | + | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8411 | 84.11% |
| CYP3A4 inhibition | - | 0.5988 | 59.88% |
| CYP2C9 inhibition | - | 0.8968 | 89.68% |
| CYP2C19 inhibition | - | 0.8295 | 82.95% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6514 | 65.14% |
| CYP inhibitory promiscuity | - | 0.9744 | 97.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.7166 | 71.66% |
| Eye corrosion | - | 0.9676 | 96.76% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.7467 | 74.67% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3890 | 38.90% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6067 | 60.67% |
| skin sensitisation | - | 0.8382 | 83.82% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6530 | 65.30% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6641 | 66.41% |
| Acute Oral Toxicity (c) | III | 0.5413 | 54.13% |
| Estrogen receptor binding | + | 0.6810 | 68.10% |
| Androgen receptor binding | + | 0.7813 | 78.13% |
| Thyroid receptor binding | - | 0.6413 | 64.13% |
| Glucocorticoid receptor binding | + | 0.7726 | 77.26% |
| Aromatase binding | - | 0.5116 | 51.16% |
| PPAR gamma | + | 0.6859 | 68.59% |
| Honey bee toxicity | - | 0.9083 | 90.83% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9650 | 96.50% |
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 | 99.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.53% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.29% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.59% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.07% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.82% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.76% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.62% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 89.29% | 82.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.19% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.05% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.15% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.94% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.88% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.80% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.73% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.15% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.12% | 98.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.85% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.22% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73240803 |
| LOTUS | LTS0234756 |
| wikiData | Q103817762 |