2-[4,6-Diethyl-6-(4-methyloct-1-enyl)dioxan-3-yl]acetic acid
| Internal ID | a1e33f2b-6bd0-44f3-b367-d8b174041a97 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | 2-[4,6-diethyl-6-(4-methyloct-1-enyl)dioxan-3-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H34O4/c1-5-8-10-15(4)11-9-12-19(7-3)14-16(6-2)17(22-23-19)13-18(20)21/h9,12,15-17H,5-8,10-11,13-14H2,1-4H3,(H,20,21) |
| InChI Key | AKBFGHAJRIWRLY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H34O4 |
| Molecular Weight | 326.50 g/mol |
| Exact Mass | 326.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[4,6-Diethyl-6-(4-methyloct-1-enyl)dioxan-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-46-diethyl-6-4-methyloct-1-enyldioxan-3-ylacetic-acid.jpg "2D Structure of 2-[4,6-Diethyl-6-(4-methyloct-1-enyl)dioxan-3-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | + | 0.7389 | 73.89% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4854 | 48.54% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6083 | 60.83% |
| P-glycoprotein inhibitior | - | 0.7123 | 71.23% |
| P-glycoprotein substrate | - | 0.6477 | 64.77% |
| CYP3A4 substrate | + | 0.5710 | 57.10% |
| 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 | - | 0.8167 | 81.67% |
| 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 | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.5382 | 53.82% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7409 | 74.09% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6981 | 69.81% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6291 | 62.91% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6972 | 69.72% |
| Acute Oral Toxicity (c) | III | 0.5614 | 56.14% |
| Estrogen receptor binding | + | 0.7778 | 77.78% |
| Androgen receptor binding | - | 0.5213 | 52.13% |
| Thyroid receptor binding | + | 0.7423 | 74.23% |
| Glucocorticoid receptor binding | + | 0.7893 | 78.93% |
| Aromatase binding | - | 0.4911 | 49.11% |
| PPAR gamma | + | 0.5551 | 55.51% |
| Honey bee toxicity | - | 0.9376 | 93.76% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 97.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.06% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.66% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.57% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.87% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.83% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.03% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.68% | 99.17% |
| CHEMBL268 | P43235 | Cathepsin K | 86.19% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.13% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.11% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.10% | 93.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.05% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.01% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.64% | 97.29% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.62% | 95.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.65% | 97.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.58% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.43% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.41% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.02% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.69% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.26% | 94.66% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.39% | 92.32% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.19% | 100.00% |
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 | 73803332 |
| LOTUS | LTS0087658 |
| wikiData | Q104913521 |