Strobilurin M
| Internal ID | 85de3e02-ba5d-4de1-8a53-29417f0f9e05 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Benzo-1,4-dioxanes |
| IUPAC Name | methyl (2E,3Z,5E)-2-(methoxymethylidene)-3-methyl-6-[(3S)-3-(3-methylbut-2-enoxy)-3-propan-2-yl-2H-1,4-benzodioxin-6-yl]hexa-3,5-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O6/c1-18(2)13-14-31-26(19(3)4)17-30-23-12-11-21(15-24(23)32-26)10-8-9-20(5)22(16-28-6)25(27)29-7/h8-13,15-16,19H,14,17H2,1-7H3/b10-8+,20-9-,22-16+/t26-/m1/s1 |
| InChI Key | UJQWGUUVRPYTKQ-LLMLEZONSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H34O6 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9712 | 97.12% |
| Caco-2 | + | 0.6999 | 69.99% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7505 | 75.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9871 | 98.71% |
| P-glycoprotein inhibitior | + | 0.9368 | 93.68% |
| P-glycoprotein substrate | + | 0.5927 | 59.27% |
| CYP3A4 substrate | + | 0.6186 | 61.86% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | - | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.7490 | 74.90% |
| CYP2C19 inhibition | + | 0.7936 | 79.36% |
| CYP2D6 inhibition | - | 0.7549 | 75.49% |
| CYP1A2 inhibition | + | 0.5867 | 58.67% |
| CYP2C8 inhibition | + | 0.5312 | 53.12% |
| CYP inhibitory promiscuity | + | 0.5799 | 57.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6436 | 64.36% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.8135 | 81.35% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8421 | 84.21% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5233 | 52.33% |
| skin sensitisation | - | 0.6445 | 64.45% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7727 | 77.27% |
| Acute Oral Toxicity (c) | III | 0.5979 | 59.79% |
| Estrogen receptor binding | + | 0.8917 | 89.17% |
| Androgen receptor binding | + | 0.7973 | 79.73% |
| Thyroid receptor binding | + | 0.7219 | 72.19% |
| Glucocorticoid receptor binding | + | 0.7120 | 71.20% |
| Aromatase binding | + | 0.6945 | 69.45% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.7229 | 72.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9701 | 97.01% |
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 | 99.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.59% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.01% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.46% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.85% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.76% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.80% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.96% | 89.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.65% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.02% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.81% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.10% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.08% | 89.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.71% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.01% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.34% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.71% | 85.30% |
| CHEMBL5028 | O14672 | ADAM10 | 80.45% | 97.50% |
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 | 102438828 |
| LOTUS | LTS0122248 |
| wikiData | Q77421695 |