[6-(1-Acetyloxy-3-methyl-6-oxohexa-2,4-dienyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
| Internal ID | 72f1f504-27fd-4c64-9edf-677c592d46ce |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | [6-(1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate |
| SMILES (Canonical) | CC(=CC(C12C(O1)C(=O)C(=CC2=O)COC(=O)C)OC(=O)C)C=CC=O |
| SMILES (Isomeric) | CC(=CC(C12C(O1)C(=O)C(=CC2=O)COC(=O)C)OC(=O)C)C=CC=O |
| InChI | InChI=1S/C18H18O8/c1-10(5-4-6-19)7-15(25-12(3)21)18-14(22)8-13(9-24-11(2)20)16(23)17(18)26-18/h4-8,15,17H,9H2,1-3H3 |
| InChI Key | SVNKMLNHRUIBIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H18O8 |
| Molecular Weight | 362.30 g/mol |
| Exact Mass | 362.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [6-(1-Acetyloxy-3-methyl-6-oxohexa-2,4-dienyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4ce167d0-8149-11ee-922b-0d366a877e92.jpg "2D Structure of [6-(1-Acetyloxy-3-methyl-6-oxohexa-2,4-dienyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.5553 | 55.53% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6606 | 66.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8494 | 84.94% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7578 | 75.78% |
| P-glycoprotein inhibitior | + | 0.5881 | 58.81% |
| P-glycoprotein substrate | - | 0.7628 | 76.28% |
| CYP3A4 substrate | + | 0.6514 | 65.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8941 | 89.41% |
| CYP3A4 inhibition | - | 0.9093 | 90.93% |
| CYP2C9 inhibition | - | 0.9131 | 91.31% |
| CYP2C19 inhibition | - | 0.7731 | 77.31% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.7470 | 74.70% |
| CYP2C8 inhibition | - | 0.6614 | 66.14% |
| CYP inhibitory promiscuity | - | 0.8142 | 81.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6366 | 63.66% |
| Eye corrosion | - | 0.9612 | 96.12% |
| Eye irritation | - | 0.8738 | 87.38% |
| Skin irritation | - | 0.6161 | 61.61% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7286 | 72.86% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5976 | 59.76% |
| skin sensitisation | - | 0.5372 | 53.72% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5929 | 59.29% |
| Acute Oral Toxicity (c) | III | 0.4322 | 43.22% |
| Estrogen receptor binding | + | 0.7720 | 77.20% |
| Androgen receptor binding | + | 0.6508 | 65.08% |
| Thyroid receptor binding | - | 0.5585 | 55.85% |
| Glucocorticoid receptor binding | + | 0.7950 | 79.50% |
| Aromatase binding | - | 0.5372 | 53.72% |
| PPAR gamma | - | 0.5333 | 53.33% |
| Honey bee toxicity | - | 0.7619 | 76.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.89% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.62% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.56% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.13% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.55% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.11% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.04% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.07% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.98% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.03% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85242060 |
| LOTUS | LTS0012039 |
| wikiData | Q104197706 |