Strobilurin O
| Internal ID | 882b9c4c-aaee-46a5-8e51-478f8bbff27c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | methyl (2E,3Z,5E)-6-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4,4-dimethyl-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate |
| SMILES (Canonical) | CC(=CC=CC1=CC2=C(C=C1)OCC(C(O2)(C)C)OCC3C(O3)(C)C)C(=COC)C(=O)OC |
| SMILES (Isomeric) | C/C(=C/C=C/C1=CC2=C(C=C1)OCC(C(O2)(C)C)OC[C@@H]3C(O3)(C)C)/C(=C\OC)/C(=O)OC |
| InChI | InChI=1S/C26H34O7/c1-17(19(14-28-6)24(27)29-7)9-8-10-18-11-12-20-21(13-18)32-25(2,3)22(15-30-20)31-16-23-26(4,5)33-23/h8-14,22-23H,15-16H2,1-7H3/b10-8+,17-9-,19-14+/t22?,23-/m1/s1 |
| InChI Key | GQNXUZDKRRAAIW-LTPVFVFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H34O7 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 75.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.5850 | 58.50% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6878 | 68.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9739 | 97.39% |
| P-glycoprotein inhibitior | + | 0.8742 | 87.42% |
| P-glycoprotein substrate | + | 0.5621 | 56.21% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | + | 0.6016 | 60.16% |
| CYP2D6 substrate | - | 0.8275 | 82.75% |
| CYP3A4 inhibition | - | 0.6637 | 66.37% |
| CYP2C9 inhibition | - | 0.8128 | 81.28% |
| CYP2C19 inhibition | + | 0.6002 | 60.02% |
| CYP2D6 inhibition | - | 0.8942 | 89.42% |
| CYP1A2 inhibition | - | 0.5289 | 52.89% |
| CYP2C8 inhibition | + | 0.6892 | 68.92% |
| CYP inhibitory promiscuity | - | 0.7090 | 70.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5573 | 55.73% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9396 | 93.96% |
| Skin irritation | - | 0.7738 | 77.38% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8343 | 83.43% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6819 | 68.19% |
| skin sensitisation | - | 0.5579 | 55.79% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4728 | 47.28% |
| Estrogen receptor binding | + | 0.8423 | 84.23% |
| Androgen receptor binding | + | 0.7753 | 77.53% |
| Thyroid receptor binding | + | 0.8092 | 80.92% |
| Glucocorticoid receptor binding | + | 0.7432 | 74.32% |
| Aromatase binding | + | 0.6701 | 67.01% |
| PPAR gamma | + | 0.7291 | 72.91% |
| Honey bee toxicity | - | 0.7157 | 71.57% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 | 99.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.29% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.24% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.61% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.94% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.47% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.66% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.32% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.08% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.48% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.20% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.33% | 92.88% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.21% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.65% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.43% | 91.19% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.36% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.67% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.48% | 89.50% |
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 | 139587221 |
| LOTUS | LTS0239332 |
| wikiData | Q77560630 |