2-[(3R,4R,6R)-4,6-diethyl-6-[(E)-4-ethyloct-1-enyl]dioxan-3-yl]acetic acid
| Internal ID | 04a2da8f-7367-4483-94b1-ffceeb4c575b |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | 2-[(3R,4R,6R)-4,6-diethyl-6-[(E)-4-ethyloct-1-enyl]dioxan-3-yl]acetic acid |
| SMILES (Canonical) | CCCCC(CC)CC=CC1(CC(C(OO1)CC(=O)O)CC)CC |
| SMILES (Isomeric) | CCCCC(CC)C/C=C/[C@]1(C[C@H]([C@H](OO1)CC(=O)O)CC)CC |
| InChI | InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h10,13,16-18H,5-9,11-12,14-15H2,1-4H3,(H,21,22)/b13-10+/t16?,17-,18-,20+/m1/s1 |
| InChI Key | GINQGMVTUCFNJP-MUGWROLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O4 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[(3R,4R,6R)-4,6-diethyl-6-[(E)-4-ethyloct-1-enyl]dioxan-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3r4r6r-46-diethyl-6-e-4-ethyloct-1-enyldioxan-3-ylacetic-acid.jpg "2D Structure of 2-[(3R,4R,6R)-4,6-diethyl-6-[(E)-4-ethyloct-1-enyl]dioxan-3-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | + | 0.6586 | 65.86% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4854 | 48.54% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5944 | 59.44% |
| P-glycoprotein inhibitior | - | 0.7325 | 73.25% |
| P-glycoprotein substrate | - | 0.6285 | 62.85% |
| CYP3A4 substrate | + | 0.5795 | 57.95% |
| CYP2C9 substrate | - | 0.5712 | 57.12% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.6449 | 64.49% |
| CYP2C9 inhibition | - | 0.8851 | 88.51% |
| CYP2C19 inhibition | - | 0.8824 | 88.24% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.7654 | 76.54% |
| CYP2C8 inhibition | - | 0.7471 | 74.71% |
| CYP inhibitory promiscuity | - | 0.9690 | 96.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8015 | 80.15% |
| Carcinogenicity (trinary) | Non-required | 0.6950 | 69.50% |
| Eye corrosion | - | 0.9651 | 96.51% |
| Eye irritation | - | 0.9082 | 90.82% |
| Skin irritation | - | 0.5382 | 53.82% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7237 | 72.37% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6981 | 69.81% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6291 | 62.91% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6015 | 60.15% |
| Acute Oral Toxicity (c) | III | 0.5614 | 56.14% |
| Estrogen receptor binding | + | 0.8692 | 86.92% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7240 | 72.40% |
| Glucocorticoid receptor binding | + | 0.7529 | 75.29% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | + | 0.6397 | 63.97% |
| Honey bee toxicity | - | 0.9180 | 91.80% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9430 | 94.30% |
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 | 97.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.03% | 96.61% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.70% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.96% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.97% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.89% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.56% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.48% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.42% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.40% | 97.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.37% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.55% | 91.11% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.42% | 95.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.24% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.23% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.03% | 93.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.82% | 93.31% |
| CHEMBL268 | P43235 | Cathepsin K | 81.82% | 96.85% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.66% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.55% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.50% | 99.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10065864 |
| LOTUS | LTS0241462 |
| wikiData | Q105009115 |