2-[(3S,6S)-6-[(2S,5R)-5-[(9E,11E)-hexadeca-9,11,15-trienyl]oxolan-2-yl]dioxan-3-yl]acetic acid
| Internal ID | 79e6fcf1-f8c9-447d-8995-9d0027aded21 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | 2-[(3S,6S)-6-[(2S,5R)-5-[(9E,11E)-hexadeca-9,11,15-trienyl]oxolan-2-yl]dioxan-3-yl]acetic acid |
| SMILES (Canonical) | C=CCCC=CC=CCCCCCCCCC1CCC(O1)C2CCC(OO2)CC(=O)O |
| SMILES (Isomeric) | C=CCC/C=C/C=C/CCCCCCCC[C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](OO2)CC(=O)O |
| InChI | InChI=1S/C26H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-24(29-22)25-20-18-23(30-31-25)21-26(27)28/h2,5-8,22-25H,1,3-4,9-21H2,(H,27,28)/b6-5+,8-7+/t22-,23+,24+,25+/m1/s1 |
| InChI Key | CXCMJRMPCNJUNT-QMFURJOJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42O5 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of 2-[(3S,6S)-6-[(2S,5R)-5-[(9E,11E)-hexadeca-9,11,15-trienyl]oxolan-2-yl]dioxan-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3s6s-6-2s5r-5-9e11e-hexadeca-91115-trienyloxolan-2-yldioxan-3-ylacetic-acid.jpg "2D Structure of 2-[(3S,6S)-6-[(2S,5R)-5-[(9E,11E)-hexadeca-9,11,15-trienyl]oxolan-2-yl]dioxan-3-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.56% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.38% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.06% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.51% | 93.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.50% | 94.66% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.32% | 95.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.18% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.64% | 90.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.16% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.06% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101063472 |
| LOTUS | LTS0195780 |
| wikiData | Q104971744 |