methyl (1S,4aS,5S,6R,7S,7aS)-7-(benzoyloxymethyl)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | e6c1e1c7-75e9-423b-b1f8-cf2f22007339 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1S,4aS,5S,6R,7S,7aS)-7-(benzoyloxymethyl)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1C(C(C2COC(=O)C3=CC=CC=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@@H]([C@@H]2COC(=O)C3=CC=CC=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C24H30O13/c1-33-22(32)12-9-35-23(37-24-20(30)19(29)17(27)13(7-25)36-24)15-11(16(26)18(28)14(12)15)8-34-21(31)10-5-3-2-4-6-10/h2-6,9,11,13-20,23-30H,7-8H2,1H3/t11-,13-,14-,15-,16-,17-,18+,19+,20-,23+,24+/m1/s1 |
| InChI Key | RLPKXOJGDCPDQA-GJBXJWLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O13 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,5S,6R,7S,7aS)-7-(benzoyloxymethyl)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/559ddac0-8752-11ee-a84a-8fc057ee3e0b.jpg "2D Structure of methyl (1S,4aS,5S,6R,7S,7aS)-7-(benzoyloxymethyl)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.65% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.43% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.45% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.20% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.31% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.35% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.55% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.63% | 90.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.82% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.64% | 87.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.20% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
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.
| Nyctanthes arbor-tristis |
| PubChem | 101685135 |
| LOTUS | LTS0129775 |
| wikiData | Q105240429 |