3-[[6-[6-[(2-Carboxyacetyl)oxymethyl]-4,5-dihydroxy-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
| Internal ID | 9cbd1d1f-d9d7-416e-92e0-5adecc089737 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-[[6-[6-[(2-carboxyacetyl)oxymethyl]-4,5-dihydroxy-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1=C(C=C(C=C1)C(C)C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)OC3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)O |
| SMILES (Isomeric) | CC1=C(C=C(C=C1)C(C)C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)OC3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)O |
| InChI | InChI=1S/C28H38O17/c1-11(2)13-5-4-12(3)14(6-13)42-28-26(24(38)22(36)16(44-28)10-41-20(34)8-18(31)32)45-27-25(39)23(37)21(35)15(43-27)9-40-19(33)7-17(29)30/h4-6,11,15-16,21-28,35-39H,7-10H2,1-3H3,(H,29,30)(H,31,32) |
| InChI Key | IKYFJEUICLQXDZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O17 |
| Molecular Weight | 646.60 g/mol |
| Exact Mass | 646.21089974 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of 3-[[6-[6-[(2-Carboxyacetyl)oxymethyl]-4,5-dihydroxy-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3f3fa410-845d-11ee-b70f-0b657d762fdc.jpg "2D Structure of 3-[[6-[6-[(2-Carboxyacetyl)oxymethyl]-4,5-dihydroxy-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic 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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.36% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.71% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.53% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.17% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.50% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.34% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.57% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.35% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.97% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.75% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.68% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.45% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.35% | 96.90% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.86% | 82.50% |
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.
| Monarda punctata |
| PubChem | 75287642 |
| LOTUS | LTS0028900 |
| wikiData | Q105115018 |