[(1S,4aR,6S,7R,7aR)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-6-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
| Internal ID | 7a7357fd-481e-4d97-9901-18edebf08ba5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [(1S,4aR,6S,7R,7aR)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-6-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H32O12/c1-13-17(36-19(29)8-5-14-3-6-16(34-2)7-4-14)9-26(33)15(10-27)12-35-24(20(13)26)38-25-23(32)22(31)21(30)18(11-28)37-25/h3-8,10,12-13,17-18,20-25,28,30-33H,9,11H2,1-2H3/b8-5+/t13-,17-,18+,20-,21+,22-,23+,24-,25-,26-/m0/s1 |
| InChI Key | LEKLGKAIXJQRAZ-XDJKCXAWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O12 |
| Molecular Weight | 536.50 g/mol |
| Exact Mass | 536.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,6S,7R,7aR)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-6-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/bb698fa0-8655-11ee-953c-9b5bf541f354.jpg "2D Structure of [(1S,4aR,6S,7R,7aR)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-6-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate")
| 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 | 98.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.14% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.23% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.22% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.45% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.92% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.22% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.23% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.41% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.15% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.42% | 86.92% |
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.
| Tecomaria capensis |
| PubChem | 101701632 |
| LOTUS | LTS0068204 |
| wikiData | Q105150612 |