[(1R,3S,4R,7R,11S)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate
| Internal ID | 638722f0-ad93-4082-99fd-a9bd235ad951 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,3S,4R,7R,11S)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate |
| SMILES (Canonical) | CC(=CCCC1=COC2C3C1CCC3C(O2)OC(=O)C)C |
| SMILES (Isomeric) | CC(=CCCC1=CO[C@H]2[C@H]3[C@H]1CC[C@H]3[C@@H](O2)OC(=O)C)C |
| InChI | InChI=1S/C17H24O4/c1-10(2)5-4-6-12-9-19-17-15-13(12)7-8-14(15)16(21-17)20-11(3)18/h5,9,13-17H,4,6-8H2,1-3H3/t13-,14+,15-,16+,17+/m0/s1 |
| InChI Key | QXVXWQSFZMQKTD-DMRKSPOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O4 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4R,7R,11S)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1r3s4r7r11s-8-4-methylpent-3-enyl-210-dioxatricyclo5310411undec-8-en-3-yl-acetate.jpg "2D Structure of [(1R,3S,4R,7R,11S)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.5945 | 59.45% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6655 | 66.55% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8138 | 81.38% |
| OATP1B3 inhibitior | + | 0.8620 | 86.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5596 | 55.96% |
| P-glycoprotein inhibitior | - | 0.7576 | 75.76% |
| P-glycoprotein substrate | - | 0.8699 | 86.99% |
| CYP3A4 substrate | + | 0.6103 | 61.03% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.7571 | 75.71% |
| CYP2C9 inhibition | - | 0.6558 | 65.58% |
| CYP2C19 inhibition | - | 0.6151 | 61.51% |
| CYP2D6 inhibition | - | 0.7156 | 71.56% |
| CYP1A2 inhibition | - | 0.5114 | 51.14% |
| CYP2C8 inhibition | - | 0.7496 | 74.96% |
| CYP inhibitory promiscuity | - | 0.6330 | 63.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9525 | 95.25% |
| Carcinogenicity (trinary) | Non-required | 0.6735 | 67.35% |
| Eye corrosion | - | 0.9064 | 90.64% |
| Eye irritation | - | 0.9160 | 91.60% |
| Skin irritation | - | 0.6576 | 65.76% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6472 | 64.72% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5359 | 53.59% |
| skin sensitisation | - | 0.6972 | 69.72% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6567 | 65.67% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | - | 0.5344 | 53.44% |
| Androgen receptor binding | + | 0.5561 | 55.61% |
| Thyroid receptor binding | - | 0.5095 | 50.95% |
| Glucocorticoid receptor binding | + | 0.5388 | 53.88% |
| Aromatase binding | - | 0.7132 | 71.32% |
| PPAR gamma | - | 0.5382 | 53.82% |
| Honey bee toxicity | - | 0.8151 | 81.51% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 96.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.38% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.91% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.24% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.07% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.90% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.69% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.34% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.19% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.58% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 80.46% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.23% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10424433 |
| LOTUS | LTS0251155 |
| wikiData | Q105229925 |