methyl 2-[(3S,4S,6R)-6-[(E,2S,4R)-2,4-diethyloct-5-enyl]-4,6-diethyldioxan-3-yl]acetate
| Internal ID | 6c482b5a-a30d-4b6a-b671-86ce8503fb9a |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | methyl 2-[(3S,4S,6R)-6-[(E,2S,4R)-2,4-diethyloct-5-enyl]-4,6-diethyldioxan-3-yl]acetate |
| SMILES (Canonical) | CCC=CC(CC)CC(CC)CC1(CC(C(OO1)CC(=O)OC)CC)CC |
| SMILES (Isomeric) | CC/C=C/[C@H](CC)C[C@H](CC)C[C@@]1(C[C@@H]([C@@H](OO1)CC(=O)OC)CC)CC |
| InChI | InChI=1S/C23H42O4/c1-7-12-13-18(8-2)14-19(9-3)16-23(11-5)17-20(10-4)21(26-27-23)15-22(24)25-6/h12-13,18-21H,7-11,14-17H2,1-6H3/b13-12+/t18-,19-,20-,21-,23+/m0/s1 |
| InChI Key | QAMYVKULCKIRQZ-VCPPSLQSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H42O4 |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(3S,4S,6R)-6-[(E,2S,4R)-2,4-diethyloct-5-enyl]-4,6-diethyldioxan-3-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-3s4s6r-6-e2s4r-24-diethyloct-5-enyl-46-diethyldioxan-3-ylacetate.jpg "2D Structure of methyl 2-[(3S,4S,6R)-6-[(E,2S,4R)-2,4-diethyloct-5-enyl]-4,6-diethyldioxan-3-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | + | 0.6628 | 66.28% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6208 | 62.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8199 | 81.99% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8538 | 85.38% |
| P-glycoprotein inhibitior | + | 0.5791 | 57.91% |
| P-glycoprotein substrate | - | 0.5095 | 50.95% |
| CYP3A4 substrate | + | 0.6300 | 63.00% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8784 | 87.84% |
| CYP2C9 inhibition | - | 0.8271 | 82.71% |
| CYP2C19 inhibition | - | 0.7319 | 73.19% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.7974 | 79.74% |
| CYP2C8 inhibition | - | 0.6134 | 61.34% |
| CYP inhibitory promiscuity | - | 0.7849 | 78.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7513 | 75.13% |
| Carcinogenicity (trinary) | Non-required | 0.6683 | 66.83% |
| Eye corrosion | - | 0.9376 | 93.76% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.7593 | 75.93% |
| Skin corrosion | - | 0.9774 | 97.74% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7837 | 78.37% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6160 | 61.60% |
| skin sensitisation | - | 0.6578 | 65.78% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5209 | 52.09% |
| Acute Oral Toxicity (c) | III | 0.5522 | 55.22% |
| Estrogen receptor binding | + | 0.8306 | 83.06% |
| Androgen receptor binding | + | 0.5481 | 54.81% |
| Thyroid receptor binding | + | 0.7378 | 73.78% |
| Glucocorticoid receptor binding | + | 0.7336 | 73.36% |
| Aromatase binding | + | 0.5627 | 56.27% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7276 | 72.76% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9350 | 93.50% |
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 | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.88% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.89% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.15% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.06% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.92% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.65% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.40% | 96.61% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.32% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.75% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.55% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.15% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163078689 |
| LOTUS | LTS0248013 |
| wikiData | Q105217526 |