[(2R,3S,4S,5R,6S)-6-[[(1R,3R,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | 45cc2e05-1f31-494b-af84-dbe50b914c73 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[[(1R,3R,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H34O15/c1-29-11-19(34)16-10-31(29,30(16,28(41-2)46-29)13-43-25(39)14-6-4-3-5-7-14)45-27-24(38)23(37)22(36)20(44-27)12-42-26(40)15-8-17(32)21(35)18(33)9-15/h3-9,16,20,22-24,27-28,32-33,35-38H,10-13H2,1-2H3/t16-,20+,22+,23-,24+,27-,28-,29-,30-,31-/m0/s1 |
| InChI Key | MCPINUIKOMHPEA-FGAOEETOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H34O15 |
| Molecular Weight | 646.60 g/mol |
| Exact Mass | 646.18977037 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[[(1R,3R,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b574f4c0-83f1-11ee-93db-7b1d56ab88bd.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-[[(1R,3R,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate")
| 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 | 99.61% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.15% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.15% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.17% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.10% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.35% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.27% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.85% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.00% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.82% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.50% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.55% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.96% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.80% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.44% | 92.62% |
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.
| Paeonia lactiflora |
| PubChem | 44480211 |
| LOTUS | LTS0136019 |
| wikiData | Q105161361 |