Methyl 4-methoxy-2-(methoxymethylidene)-3-methyl-6-[3-[2-(2-methylbut-3-en-2-yloxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]hexa-3,5-dienoate
| Internal ID | 51bd32e1-5180-47a2-97fd-1453beda5b62 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Benzo-1,4-dioxanes |
| IUPAC Name | methyl 4-methoxy-2-(methoxymethylidene)-3-methyl-6-[3-[2-(2-methylbut-3-en-2-yloxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]hexa-3,5-dienoate |
| SMILES (Canonical) | CC(=C(C=CC1=CC2=C(C=C1)OCC(O2)C(C)(C)OC(C)(C)C=C)OC)C(=COC)C(=O)OC |
| SMILES (Isomeric) | CC(=C(C=CC1=CC2=C(C=C1)OCC(O2)C(C)(C)OC(C)(C)C=C)OC)C(=COC)C(=O)OC |
| InChI | InChI=1S/C27H36O7/c1-10-26(3,4)34-27(5,6)24-17-32-22-14-12-19(15-23(22)33-24)11-13-21(30-8)18(2)20(16-29-7)25(28)31-9/h10-16,24H,1,17H2,2-9H3 |
| InChI Key | IKBKPRBEIXBOIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O7 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of Methyl 4-methoxy-2-(methoxymethylidene)-3-methyl-6-[3-[2-(2-methylbut-3-en-2-yloxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]hexa-3,5-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/19c453e0-875c-11ee-8a33-d55740cdd2f6.jpg "2D Structure of Methyl 4-methoxy-2-(methoxymethylidene)-3-methyl-6-[3-[2-(2-methylbut-3-en-2-yloxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]hexa-3,5-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.5908 | 59.08% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7610 | 76.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9016 | 90.16% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9044 | 90.44% |
| P-glycoprotein inhibitior | + | 0.8712 | 87.12% |
| P-glycoprotein substrate | - | 0.5195 | 51.95% |
| CYP3A4 substrate | + | 0.6263 | 62.63% |
| CYP2C9 substrate | + | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8237 | 82.37% |
| CYP3A4 inhibition | + | 0.7061 | 70.61% |
| CYP2C9 inhibition | - | 0.7301 | 73.01% |
| CYP2C19 inhibition | + | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.7453 | 74.53% |
| CYP1A2 inhibition | + | 0.7730 | 77.30% |
| CYP2C8 inhibition | + | 0.6391 | 63.91% |
| CYP inhibitory promiscuity | + | 0.7046 | 70.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8518 | 85.18% |
| Carcinogenicity (trinary) | Non-required | 0.6946 | 69.46% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9074 | 90.74% |
| Skin irritation | - | 0.7680 | 76.80% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9295 | 92.95% |
| Micronuclear | - | 0.6467 | 64.67% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.4901 | 49.01% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5955 | 59.55% |
| Acute Oral Toxicity (c) | III | 0.5899 | 58.99% |
| Estrogen receptor binding | + | 0.8603 | 86.03% |
| Androgen receptor binding | + | 0.6636 | 66.36% |
| Thyroid receptor binding | + | 0.8249 | 82.49% |
| Glucocorticoid receptor binding | + | 0.7887 | 78.87% |
| Aromatase binding | + | 0.7664 | 76.64% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.6849 | 68.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 | 98.53% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.98% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.59% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.85% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.46% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.32% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.31% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.19% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.15% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.60% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.42% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.71% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.87% | 95.50% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.78% | 81.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.46% | 97.14% |
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 | 78412137 |
| LOTUS | LTS0207238 |
| wikiData | Q104168869 |