CID 10048999
| Internal ID | db3e1b39-4929-48ef-9482-db0f776e892e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | methyl (2E,3Z,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O6/c1-18(2)13-14-30-24-17-31-22-12-11-20(15-23(22)32-26(24,4)5)10-8-9-19(3)21(16-28-6)25(27)29-7/h8-13,15-16,24H,14,17H2,1-7H3/b10-8+,19-9-,21-16+ |
| InChI Key | CGBAOGDKJZIWTF-QILZHMQOSA-N |
| Popularity | 0 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 | 5.60 |
| Atomic LogP (AlogP) | 5.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 6-(3,4-di-H-4,4-di-Me-3-((3-Me-2-butenyl)oxy)-2H-1,5-benzodioxepin-7-yl)-2-(MeO-methylene)-3-Me-3,5-Hexadienoic acid Me-Ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.6717 | 67.17% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7128 | 71.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8908 | 89.08% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9705 | 97.05% |
| P-glycoprotein inhibitior | + | 0.9197 | 91.97% |
| P-glycoprotein substrate | + | 0.5292 | 52.92% |
| CYP3A4 substrate | + | 0.6581 | 65.81% |
| CYP2C9 substrate | + | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8237 | 82.37% |
| CYP3A4 inhibition | - | 0.5803 | 58.03% |
| CYP2C9 inhibition | - | 0.8170 | 81.70% |
| CYP2C19 inhibition | + | 0.6553 | 65.53% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | + | 0.5335 | 53.35% |
| CYP2C8 inhibition | + | 0.6590 | 65.90% |
| CYP inhibitory promiscuity | - | 0.6712 | 67.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5705 | 57.05% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8455 | 84.55% |
| Micronuclear | - | 0.6519 | 65.19% |
| Hepatotoxicity | - | 0.6319 | 63.19% |
| skin sensitisation | - | 0.5986 | 59.86% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5878 | 58.78% |
| Acute Oral Toxicity (c) | III | 0.5005 | 50.05% |
| Estrogen receptor binding | + | 0.8648 | 86.48% |
| Androgen receptor binding | + | 0.7120 | 71.20% |
| Thyroid receptor binding | + | 0.7234 | 72.34% |
| Glucocorticoid receptor binding | + | 0.7565 | 75.65% |
| Aromatase binding | + | 0.5772 | 57.72% |
| PPAR gamma | + | 0.6603 | 66.03% |
| Honey bee toxicity | - | 0.7002 | 70.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 99.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.02% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.41% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.83% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.75% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.71% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.62% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.68% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.29% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.20% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.25% | 89.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.80% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.68% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.09% | 89.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.28% | 92.88% |
| CHEMBL5028 | O14672 | ADAM10 | 81.32% | 97.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.24% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.03% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.53% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.40% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.39% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10048999 |
| LOTUS | LTS0276125 |
| wikiData | Q104957404 |