15-O-desmethyl-(5Z)-7-oxozeaenol
| Internal ID | 73feff18-488c-48a9-b52f-b1921ce06116 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones |
| IUPAC Name | (4S,6Z,9S,10S,12E)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1 |
| InChI Key | PVEKMPNUMRVXDU-DWCLIQAISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20O7 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| 15-O-desmethyl-(5Z)-7-oxozeaenol |
| SCHEMBL12551975 |
| 15-O-desmethyl-5Z-7-oxozeaenol |
| Q27136020 |
| (3S,5Z,8S,9S,11E)-8,9,14,16-Tetrahydroxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9247 | 92.47% |
| Caco-2 | - | 0.7878 | 78.78% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4374 | 43.74% |
| OATP2B1 inhibitior | - | 0.5820 | 58.20% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9665 | 96.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8150 | 81.50% |
| P-glycoprotein inhibitior | - | 0.8702 | 87.02% |
| P-glycoprotein substrate | - | 0.8469 | 84.69% |
| CYP3A4 substrate | + | 0.5845 | 58.45% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.8539 | 85.39% |
| CYP2C9 inhibition | - | 0.9515 | 95.15% |
| CYP2C19 inhibition | - | 0.9544 | 95.44% |
| CYP2D6 inhibition | - | 0.9573 | 95.73% |
| CYP1A2 inhibition | - | 0.8930 | 89.30% |
| CYP2C8 inhibition | - | 0.8347 | 83.47% |
| CYP inhibitory promiscuity | - | 0.9821 | 98.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5936 | 59.36% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.5268 | 52.68% |
| Skin corrosion | - | 0.8519 | 85.19% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5351 | 53.51% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5595 | 55.95% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4730 | 47.30% |
| Acute Oral Toxicity (c) | IV | 0.4172 | 41.72% |
| Estrogen receptor binding | + | 0.7711 | 77.11% |
| Androgen receptor binding | + | 0.6862 | 68.62% |
| Thyroid receptor binding | - | 0.7006 | 70.06% |
| Glucocorticoid receptor binding | + | 0.7572 | 75.72% |
| Aromatase binding | + | 0.5553 | 55.53% |
| PPAR gamma | - | 0.5404 | 54.04% |
| Honey bee toxicity | - | 0.9089 | 90.89% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9498 | 94.98% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5533 | Q04206 | Nuclear factor NF-kappa-B p65 subunit |
750 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.63% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.03% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.83% | 89.00% |
| CHEMBL3587 | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | 89.83% | 97.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.37% | 91.07% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 87.56% | 91.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.01% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.83% | 99.23% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.12% | 80.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.11% | 97.09% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.14% | 95.52% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.35% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.29% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.75% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.74% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.59% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.50% | 96.12% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.94% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.43% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44597554 |
| LOTUS | LTS0155601 |
| wikiData | Q27136020 |