Strobilurin P
| Internal ID | d5578bde-6916-4979-8e43-c7f97ddf108c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | methyl (2E,3Z,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoyloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H32O7/c1-17(2)13-24(27)32-23-16-31-21-12-11-19(14-22(21)33-26(23,4)5)10-8-9-18(3)20(15-29-6)25(28)30-7/h8-15,23H,16H2,1-7H3/b10-8+,18-9-,20-15+ |
| InChI Key | XHTDTTUHJDIDAP-LVEIGOEWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H32O7 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| Strobilurin P |
| methyl (2E,3Z,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoyloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.5627 | 56.27% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6765 | 67.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9296 | 92.96% |
| P-glycoprotein inhibitior | + | 0.8963 | 89.63% |
| P-glycoprotein substrate | + | 0.5681 | 56.81% |
| CYP3A4 substrate | + | 0.6646 | 66.46% |
| CYP2C9 substrate | + | 0.5765 | 57.65% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | + | 0.5608 | 56.08% |
| CYP2C9 inhibition | - | 0.8183 | 81.83% |
| CYP2C19 inhibition | + | 0.5352 | 53.52% |
| CYP2D6 inhibition | - | 0.8272 | 82.72% |
| CYP1A2 inhibition | + | 0.5306 | 53.06% |
| CYP2C8 inhibition | + | 0.6643 | 66.43% |
| CYP inhibitory promiscuity | - | 0.7666 | 76.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8718 | 87.18% |
| Carcinogenicity (trinary) | Non-required | 0.6021 | 60.21% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9312 | 93.12% |
| Skin irritation | - | 0.7640 | 76.40% |
| Skin corrosion | - | 0.9454 | 94.54% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8203 | 82.03% |
| Micronuclear | - | 0.5286 | 52.86% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6146 | 61.46% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5104 | 51.04% |
| Acute Oral Toxicity (c) | III | 0.5051 | 50.51% |
| Estrogen receptor binding | + | 0.8310 | 83.10% |
| Androgen receptor binding | + | 0.8013 | 80.13% |
| Thyroid receptor binding | + | 0.6978 | 69.78% |
| Glucocorticoid receptor binding | + | 0.7440 | 74.40% |
| Aromatase binding | - | 0.5455 | 54.55% |
| PPAR gamma | + | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.5894 | 58.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9770 | 97.70% |
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 | 99.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.22% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.98% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.86% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.61% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.14% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.58% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.44% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.79% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.69% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.76% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.32% | 89.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.28% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.66% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.59% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.10% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 82.02% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.45% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.27% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.15% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10623679 |
| LOTUS | LTS0164706 |
| wikiData | Q77568631 |