[(2S,3R,4S,5S,6R)-2-[[(1S,4aR,6S,7R,7aS)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
| Internal ID | adcbb1d3-4377-4f14-9556-f02138a36c69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[[(1S,4aR,6S,7R,7aS)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O11/c1-13-16(28)11-15-8-9-34-25(21(13)15)37-26-24(23(31)22(30)19(12-27)35-26)36-20(29)7-5-14-4-6-17(32-2)18(10-14)33-3/h4-10,13,15-16,19,21-28,30-31H,11-12H2,1-3H3/b7-5+/t13-,15-,16-,19+,21+,22+,23-,24+,25-,26-/m0/s1 |
| InChI Key | ZQSWKWQNHBNVMV-JJOJVLBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H34O11 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-2-[[(1S,4aR,6S,7R,7aS)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/88312920-86a9-11ee-892e-bdccb657abe5.jpg "2D Structure of [(2S,3R,4S,5S,6R)-2-[[(1S,4aR,6S,7R,7aS)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)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 | 97.89% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.84% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.79% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.76% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.21% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.65% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.21% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.30% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.10% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.00% | 86.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.84% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.06% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.98% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.02% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.17% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.20% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.92% | 97.21% |
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.
| Chiococca alba |
| Fissistigma oldhamii |
| PubChem | 100982916 |
| LOTUS | LTS0076198 |
| wikiData | Q105025570 |