methyl (1S,4aS,6S,7R,7aS)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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 | c27b93d3-c0a9-4566-bc21-ceb959bff729 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1S,4aS,6S,7R,7aS)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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) | CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O |
| InChI | InChI=1S/C26H32O13/c1-11-17(37-19(30)6-4-12-3-5-15(28)16(29)7-12)8-13-14(24(34)35-2)10-36-25(20(11)13)39-26-23(33)22(32)21(31)18(9-27)38-26/h3-7,10-11,13,17-18,20-23,25-29,31-33H,8-9H2,1-2H3/b6-4+/t11-,13+,17-,18+,20+,21+,22-,23+,25-,26-/m0/s1 |
| InChI Key | KIHORLJRBOKKJE-GBSLEZMASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O13 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,6S,7R,7aS)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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/2023/11/36792d00-8606-11ee-ba41-6dd1e0449568.jpg "2D Structure of methyl (1S,4aS,6S,7R,7aS)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.85% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.05% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.01% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.35% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.13% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.64% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.85% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.50% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.16% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.82% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.52% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.20% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.90% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.80% | 96.95% |
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.
| Cassinopsis madagascariensis |
| PubChem | 101624016 |
| LOTUS | LTS0074545 |
| wikiData | Q105141518 |