9-Methoxystrobilurin E
| Internal ID | 96e46eb0-ebf0-42da-847f-ffe2548aca5e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | methyl (2E,3E,5E)-6-[5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate |
| SMILES (Canonical) | CC(=CC1OC(C2(O1)COC3=C(O2)C=C(C=C3)C=CC(=C(C)C(=COC)C(=O)OC)OC)(C)C)C |
| SMILES (Isomeric) | CC(=CC1OC(C2(O1)COC3=C(O2)C=C(C=C3)/C=C/C(=C(/C)\C(=C/OC)\C(=O)OC)/OC)(C)C)C |
| InChI | InChI=1S/C27H34O8/c1-17(2)13-24-34-26(4,5)27(35-24)16-32-22-12-10-19(14-23(22)33-27)9-11-21(30-7)18(3)20(15-29-6)25(28)31-8/h9-15,24H,16H2,1-8H3/b11-9+,20-15+,21-18+ |
| InChI Key | JKVRZMBIOMAYJR-UYJGJULHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O8 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| methyl (2E,3E,5E)-6-[5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.5176 | 51.76% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8039 | 80.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8999 | 89.99% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9855 | 98.55% |
| P-glycoprotein inhibitior | + | 0.8909 | 89.09% |
| P-glycoprotein substrate | + | 0.5821 | 58.21% |
| CYP3A4 substrate | + | 0.6624 | 66.24% |
| CYP2C9 substrate | - | 0.6081 | 60.81% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | + | 0.6683 | 66.83% |
| CYP2C9 inhibition | - | 0.6071 | 60.71% |
| CYP2C19 inhibition | + | 0.8062 | 80.62% |
| CYP2D6 inhibition | - | 0.6667 | 66.67% |
| CYP1A2 inhibition | + | 0.7526 | 75.26% |
| CYP2C8 inhibition | + | 0.6966 | 69.66% |
| CYP inhibitory promiscuity | + | 0.8354 | 83.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5892 | 58.92% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.8382 | 83.82% |
| Skin irritation | - | 0.7914 | 79.14% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8223 | 82.23% |
| Micronuclear | - | 0.5967 | 59.67% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.5644 | 56.44% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6061 | 60.61% |
| Acute Oral Toxicity (c) | III | 0.5204 | 52.04% |
| Estrogen receptor binding | + | 0.8689 | 86.89% |
| Androgen receptor binding | + | 0.8322 | 83.22% |
| Thyroid receptor binding | + | 0.7523 | 75.23% |
| Glucocorticoid receptor binding | + | 0.7537 | 75.37% |
| Aromatase binding | + | 0.6650 | 66.50% |
| PPAR gamma | + | 0.7081 | 70.81% |
| Honey bee toxicity | - | 0.6439 | 64.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9589 | 95.89% |
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 | 99.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.32% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.91% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.86% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.03% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.34% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.80% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.54% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.48% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 84.11% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.92% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.98% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.52% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.45% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.10% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10552948 |
| LOTUS | LTS0237638 |
| wikiData | Q77421810 |