methyl (1R,6S,7R)-6-[(2S,4S)-4-(2-acetyloxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | 9cc43efe-94ee-4840-a670-36facbc2b183 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | methyl (1R,6S,7R)-6-[(2S,4S)-4-(2-acetyloxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O15/c1-5-14-15(6-7-39-13(3)31)17(11-41-28(14)44-29-24(34)23(33)22(32)20(9-30)43-29)26(36)42-19-8-16-18(25(35)38-4)10-40-27(37)21(16)12(19)2/h5,10-12,14-16,19-24,27-30,32-34,37H,1,6-9H2,2-4H3/t12-,14?,15-,16?,19-,20+,21?,22+,23-,24+,27+,28-,29-/m0/s1 |
| InChI Key | DXJJZEXTNPDWAC-VDKXNWAGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O15 |
| Molecular Weight | 628.60 g/mol |
| Exact Mass | 628.23672056 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of methyl (1R,6S,7R)-6-[(2S,4S)-4-(2-acetyloxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/dc7e9110-85bb-11ee-9545-ed8e3ee59a40.jpg "2D Structure of methyl (1R,6S,7R)-6-[(2S,4S)-4-(2-acetyloxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate")
| 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 | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.83% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.58% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.09% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.80% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.44% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.41% | 97.53% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.00% | 86.92% |
| CHEMBL5028 | O14672 | ADAM10 | 84.25% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.06% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.06% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.76% | 98.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.65% | 95.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.83% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.22% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.70% | 92.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.27% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.14% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 10675457 |
| LOTUS | LTS0215369 |
| wikiData | Q104991033 |