methyl 6-[5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
| Internal ID | 5c28e476-c672-43ab-b72c-9569f3ec6a2c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | methyl 6-[5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-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)(C)C)C |
| SMILES (Isomeric) | CC(=CC1OC(C2(O1)COC3=C(O2)C=C(C=C3)C=CC=C(C)C(=COC)C(=O)OC)(C)C)C |
| InChI | InChI=1S/C26H32O7/c1-17(2)13-23-32-25(4,5)26(33-23)16-30-21-12-11-19(14-22(21)31-26)10-8-9-18(3)20(15-28-6)24(27)29-7/h8-15,23H,16H2,1-7H3 |
| InChI Key | UKZBFRLDRGPOEJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O7 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of methyl 6-[5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/75a69970-81a5-11ee-a8f8-23b03af2f714.jpg "2D Structure of methyl 6-[5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6180 | 61.80% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8039 | 80.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9806 | 98.06% |
| P-glycoprotein inhibitior | + | 0.9054 | 90.54% |
| P-glycoprotein substrate | + | 0.5372 | 53.72% |
| CYP3A4 substrate | + | 0.6667 | 66.67% |
| 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 | + | 0.6712 | 67.12% |
| 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 | - | 0.8678 | 86.78% |
| Skin irritation | - | 0.7914 | 79.14% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8183 | 81.83% |
| Micronuclear | - | 0.5967 | 59.67% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | - | 0.5644 | 56.44% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5391 | 53.91% |
| Acute Oral Toxicity (c) | III | 0.5204 | 52.04% |
| Estrogen receptor binding | + | 0.8964 | 89.64% |
| Androgen receptor binding | + | 0.8064 | 80.64% |
| Thyroid receptor binding | + | 0.7606 | 76.06% |
| Glucocorticoid receptor binding | + | 0.7728 | 77.28% |
| Aromatase binding | + | 0.7292 | 72.92% |
| PPAR gamma | + | 0.7231 | 72.31% |
| Honey bee toxicity | - | 0.6298 | 62.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 99.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.03% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.32% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.53% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.68% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.65% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.48% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.36% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.95% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.36% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.34% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.94% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.73% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.91% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.79% | 91.07% |
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 | 78410111 |
| LOTUS | LTS0127949 |
| wikiData | Q104198324 |