2-[(3R,4R,6S)-6-[(E,4S)-2,4-diethyloct-1-enyl]-4,6-diethyldioxan-3-yl]acetic acid
| Internal ID | 7f7ac113-5b6a-49e6-9b3c-e867cdc5a636 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | 2-[(3R,4R,6S)-6-[(E,4S)-2,4-diethyloct-1-enyl]-4,6-diethyldioxan-3-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h15,17,19-20H,6-14,16H2,1-5H3,(H,23,24)/b18-15+/t17-,19+,20+,22+/m0/s1 |
| InChI Key | CIIHSLMHCIOPNX-XLLLBGBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H40O4 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[(3R,4R,6S)-6-[(E,4S)-2,4-diethyloct-1-enyl]-4,6-diethyldioxan-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3r4r6s-6-e4s-24-diethyloct-1-enyl-46-diethyldioxan-3-ylacetic-acid.jpg "2D Structure of 2-[(3R,4R,6S)-6-[(E,4S)-2,4-diethyloct-1-enyl]-4,6-diethyldioxan-3-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9686 | 96.86% |
| Caco-2 | + | 0.6872 | 68.72% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5675 | 56.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7561 | 75.61% |
| P-glycoprotein inhibitior | - | 0.6373 | 63.73% |
| P-glycoprotein substrate | - | 0.5140 | 51.40% |
| CYP3A4 substrate | + | 0.6137 | 61.37% |
| CYP2C9 substrate | - | 0.5398 | 53.98% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.5827 | 58.27% |
| CYP2C9 inhibition | - | 0.8752 | 87.52% |
| CYP2C19 inhibition | - | 0.8422 | 84.22% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.7725 | 77.25% |
| CYP2C8 inhibition | - | 0.6479 | 64.79% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8015 | 80.15% |
| Carcinogenicity (trinary) | Non-required | 0.6582 | 65.82% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.8709 | 87.09% |
| Skin irritation | - | 0.5185 | 51.85% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4562 | 45.62% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6726 | 67.26% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5361 | 53.61% |
| Acute Oral Toxicity (c) | III | 0.5617 | 56.17% |
| Estrogen receptor binding | + | 0.7534 | 75.34% |
| Androgen receptor binding | + | 0.5667 | 56.67% |
| Thyroid receptor binding | + | 0.6537 | 65.37% |
| Glucocorticoid receptor binding | + | 0.6711 | 67.11% |
| Aromatase binding | - | 0.5587 | 55.87% |
| PPAR gamma | + | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.9116 | 91.16% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9589 | 95.89% |
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 | 96.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.66% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.36% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.40% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.14% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.39% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.08% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.92% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.91% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.67% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.53% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.28% | 94.66% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.95% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.69% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.43% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.60% | 98.03% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.41% | 95.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.40% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.29% | 85.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.85% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.80% | 95.50% |
| CHEMBL268 | P43235 | Cathepsin K | 80.49% | 96.85% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.15% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163013606 |
| LOTUS | LTS0128200 |
| wikiData | Q104959817 |