(3R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
| Internal ID | 202af96b-509c-47d9-8f3f-04faccc8f316 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | (3R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C(C=C2)OC)OC)O)O)O)O |
| SMILES (Isomeric) | C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C(C=C2)OC)OC)O)O)O)O |
| InChI | InChI=1S/C20H28O12/c1-20(27,7-14(21)22)8-15(23)30-9-13-16(24)17(25)18(26)19(32-13)31-10-4-5-11(28-2)12(6-10)29-3/h4-6,13,16-19,24-27H,7-9H2,1-3H3,(H,21,22)/t13-,16-,17+,18-,19-,20-/m1/s1 |
| InChI Key | IJZILYGYQPIHJS-MIVYGUSISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O12 |
| Molecular Weight | 460.40 g/mol |
| Exact Mass | 460.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (3R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b7c62540-85d2-11ee-8829-33ffc49a436b.jpg "2D Structure of (3R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.35% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.11% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.09% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.51% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.45% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.45% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.46% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.91% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.77% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.35% | 90.00% |
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.
To see more specific details click the taxa you are interested in.
| Sparganium eurycarpum |
| PubChem | 162867219 |
| LOTUS | LTS0186392 |
| wikiData | Q105114239 |