[(1E,3Z)-4-acetyloxy-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
| Internal ID | ba994c64-d368-4584-be0f-8345dd8efda2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1E,3Z)-4-acetyloxy-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate |
| SMILES (Canonical) | CC(=CCCC(=CCCC12C(O1)CC(OC2=O)C(=COC(=O)C)C=COC(=O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC[C@@]12[C@@H](O1)C[C@@H](OC2=O)/C(=C\OC(=O)C)/C=C/OC(=O)C)/C)C |
| InChI | InChI=1S/C24H32O7/c1-16(2)8-6-9-17(3)10-7-12-24-22(31-24)14-21(30-23(24)27)20(15-29-19(5)26)11-13-28-18(4)25/h8,10-11,13,15,21-22H,6-7,9,12,14H2,1-5H3/b13-11+,17-10+,20-15-/t21-,22+,24+/m1/s1 |
| InChI Key | AVAOMIATUZYAAC-WBKOLEHGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(1E,3Z)-4-acetyloxy-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/50ee9380-8456-11ee-91d4-7b0cb48bb5de.jpg "2D Structure of [(1E,3Z)-4-acetyloxy-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9478 | 94.78% |
| Caco-2 | - | 0.6440 | 64.40% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7608 | 76.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9171 | 91.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9742 | 97.42% |
| P-glycoprotein inhibitior | + | 0.8863 | 88.63% |
| P-glycoprotein substrate | - | 0.6052 | 60.52% |
| CYP3A4 substrate | + | 0.6627 | 66.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.8734 | 87.34% |
| CYP2C9 inhibition | - | 0.8517 | 85.17% |
| CYP2C19 inhibition | - | 0.8318 | 83.18% |
| CYP2D6 inhibition | - | 0.9390 | 93.90% |
| CYP1A2 inhibition | - | 0.7474 | 74.74% |
| CYP2C8 inhibition | - | 0.5649 | 56.49% |
| CYP inhibitory promiscuity | - | 0.9498 | 94.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6579 | 65.79% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9368 | 93.68% |
| Skin irritation | - | 0.5851 | 58.51% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6494 | 64.94% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6909 | 69.09% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5392 | 53.92% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4651 | 46.51% |
| Acute Oral Toxicity (c) | III | 0.5566 | 55.66% |
| Estrogen receptor binding | + | 0.6822 | 68.22% |
| Androgen receptor binding | - | 0.5151 | 51.51% |
| Thyroid receptor binding | + | 0.5174 | 51.74% |
| Glucocorticoid receptor binding | + | 0.7140 | 71.40% |
| Aromatase binding | - | 0.4930 | 49.30% |
| PPAR gamma | + | 0.6725 | 67.25% |
| Honey bee toxicity | - | 0.7352 | 73.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9810 | 98.10% |
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 | 96.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.88% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.16% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.30% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.85% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.93% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.08% | 98.59% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.33% | 93.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.81% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.43% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.20% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162886349 |
| LOTUS | LTS0059118 |
| wikiData | Q104919270 |