8'-Hydroxyzearalanone
| Internal ID | 25a7fd93-74d5-410b-b986-ebb8bf838e34 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones |
| IUPAC Name | (4S)-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O6/c1-11-7-14(20)9-13(19)6-4-2-3-5-12-8-15(21)10-16(22)17(12)18(23)24-11/h8,10-11,14,20-22H,2-7,9H2,1H3/t11-,14?/m0/s1 |
| InChI Key | MCIYWNAGEOPYMI-ZSOXZCCMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H24O6 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (4S)-6,16,18-Trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9071 | 90.71% |
| Caco-2 | - | 0.5390 | 53.90% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7238 | 72.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6557 | 65.57% |
| P-glycoprotein inhibitior | - | 0.8250 | 82.50% |
| P-glycoprotein substrate | - | 0.8405 | 84.05% |
| CYP3A4 substrate | + | 0.5590 | 55.90% |
| CYP2C9 substrate | + | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | + | 0.6065 | 60.65% |
| CYP2C9 inhibition | - | 0.8575 | 85.75% |
| CYP2C19 inhibition | - | 0.8449 | 84.49% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | + | 0.5152 | 51.52% |
| CYP2C8 inhibition | - | 0.6005 | 60.05% |
| CYP inhibitory promiscuity | - | 0.9630 | 96.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.7031 | 70.31% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.7757 | 77.57% |
| Skin irritation | - | 0.6236 | 62.36% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4019 | 40.19% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7752 | 77.52% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6835 | 68.35% |
| Acute Oral Toxicity (c) | III | 0.5084 | 50.84% |
| Estrogen receptor binding | + | 0.8057 | 80.57% |
| Androgen receptor binding | + | 0.7815 | 78.15% |
| Thyroid receptor binding | - | 0.6273 | 62.73% |
| Glucocorticoid receptor binding | + | 0.6761 | 67.61% |
| Aromatase binding | - | 0.5194 | 51.94% |
| PPAR gamma | + | 0.6859 | 68.59% |
| Honey bee toxicity | - | 0.8858 | 88.58% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9342 | 93.42% |
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 | 98.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.17% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.41% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.66% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.64% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.96% | 96.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.72% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.73% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.25% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.05% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 25112369 |
| LOTUS | LTS0188051 |
| wikiData | Q77569983 |