methyl (1S,4aS,5S,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | 7c19d4b4-7b23-4999-b7c7-9b863823940d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1S,4aS,5S,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | CC1C2C(C(C1O)O)C(=COC2OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)OC)O)O)O)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2[C@H]([C@@H]([C@@H]1O)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)OC)O)O)O)C(=O)OC |
| InChI | InChI=1S/C27H34O13/c1-12-18-19(22(31)20(12)29)15(25(34)36-3)10-38-26(18)40-27-24(33)23(32)21(30)16(39-27)11-37-17(28)9-6-13-4-7-14(35-2)8-5-13/h4-10,12,16,18-24,26-27,29-33H,11H2,1-3H3/b9-6+/t12-,16-,18-,19-,20-,21-,22+,23+,24-,26+,27+/m1/s1 |
| InChI Key | BFVPQNASGKMXJQ-WBDYHHAWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O13 |
| Molecular Weight | 566.50 g/mol |
| Exact Mass | 566.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,5S,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/480ad700-86cc-11ee-a8a5-21554c3ae4fb.jpg "2D Structure of methyl (1S,4aS,5S,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.76% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.72% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.63% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.84% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.12% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.10% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.95% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.51% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.60% | 86.92% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.28% | 85.31% |
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 | 14632884 |
| LOTUS | LTS0165466 |
| wikiData | Q104934903 |