5-[3-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
| Internal ID | 2dd00b2f-e2e0-4fff-bf54-2460c4d49bea |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 5-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid |
| SMILES (Canonical) | CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C29H42O18/c1-29(9-18(32)33,47-28-25(40)23(38)21(36)17(12-31)45-28)10-19(34)43-6-4-5-13-7-14(41-2)26(15(8-13)42-3)46-27-24(39)22(37)20(35)16(11-30)44-27/h4-5,7-8,16-17,20-25,27-28,30-31,35-40H,6,9-12H2,1-3H3,(H,32,33) |
| InChI Key | ABKPQICIFGNRAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O18 |
| Molecular Weight | 678.60 g/mol |
| Exact Mass | 678.23711449 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | -2.60 |
| 117278-74-7 |
![2D Structure of 5-[3-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/732b2840-867f-11ee-a849-0f60b62b3d0e.jpg "2D Structure of 5-[3-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.86% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.73% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.78% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.44% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.98% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.90% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.24% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.00% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 80.18% | 97.50% |
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.
| Codonopsis lanceolata |
| Codonopsis pilosula subsp. tangshen |
| PubChem | 78410133 |
| LOTUS | LTS0069394 |
| wikiData | Q104908662 |