2-[4,6-Diethyl-6-(4-ethyl-2-methyloct-1-enyl)dioxan-3-yl]acetic acid
| Internal ID | 2f8bdfe7-a198-427e-9a7c-459f4cc48e27 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | 2-[4,6-diethyl-6-(4-ethyl-2-methyloct-1-enyl)dioxan-3-yl]acetic acid |
| SMILES (Canonical) | CCCCC(CC)CC(=CC1(CC(C(OO1)CC(=O)O)CC)CC)C |
| SMILES (Isomeric) | CCCCC(CC)CC(=CC1(CC(C(OO1)CC(=O)O)CC)CC)C |
| InChI | InChI=1S/C21H38O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h14,17-19H,6-13,15H2,1-5H3,(H,22,23) |
| InChI Key | PSWZZBNSRFVMJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H38O4 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[4,6-Diethyl-6-(4-ethyl-2-methyloct-1-enyl)dioxan-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-46-diethyl-6-4-ethyl-2-methyloct-1-enyldioxan-3-ylacetic-acid.jpg "2D Structure of 2-[4,6-Diethyl-6-(4-ethyl-2-methyloct-1-enyl)dioxan-3-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9686 | 96.86% |
| Caco-2 | + | 0.7760 | 77.60% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5675 | 56.75% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7797 | 77.97% |
| P-glycoprotein inhibitior | - | 0.6254 | 62.54% |
| P-glycoprotein substrate | + | 0.5189 | 51.89% |
| CYP3A4 substrate | + | 0.5964 | 59.64% |
| 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 | - | 0.7270 | 72.70% |
| 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 | - | 0.8693 | 86.93% |
| Skin irritation | - | 0.5185 | 51.85% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6461 | 64.61% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6726 | 67.26% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6235 | 62.35% |
| Acute Oral Toxicity (c) | III | 0.5617 | 56.17% |
| Estrogen receptor binding | + | 0.6967 | 69.67% |
| Androgen receptor binding | + | 0.5323 | 53.23% |
| Thyroid receptor binding | + | 0.7299 | 72.99% |
| Glucocorticoid receptor binding | + | 0.7031 | 70.31% |
| Aromatase binding | - | 0.5186 | 51.86% |
| PPAR gamma | + | 0.6817 | 68.17% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.80% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.62% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.45% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.28% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.88% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.53% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.54% | 96.61% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.50% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.30% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.91% | 85.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.12% | 93.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.94% | 96.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.27% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.04% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.82% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.77% | 95.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.41% | 94.66% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.30% | 92.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.03% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.59% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.17% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73803334 |
| LOTUS | LTS0263317 |
| wikiData | Q105214451 |