[(1S,4aS,6S,7R,7aS)-4-formyl-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-6-yl] (E)-3-phenylprop-2-enoate
| Internal ID | 9e7a8bd0-bb61-4afb-9f01-d534e4658528 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [(1S,4aS,6S,7R,7aS)-4-formyl-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-6-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1C(CC2C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=CC=C4 |
| SMILES (Isomeric) | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=CC=C4 |
| InChI | InChI=1S/C25H30O10/c1-13-17(33-19(28)8-7-14-5-3-2-4-6-14)9-16-15(10-26)12-32-24(20(13)16)35-25-23(31)22(30)21(29)18(11-27)34-25/h2-8,10,12-13,16-18,20-25,27,29-31H,9,11H2,1H3/b8-7+/t13-,16+,17-,18+,20+,21+,22-,23+,24-,25-/m0/s1 |
| InChI Key | LEMYEEHONYESNR-QYSIVZRDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O10 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,6S,7R,7aS)-4-formyl-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-6-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b5d69250-8493-11ee-b05d-93beee583ed1.jpg "2D Structure of [(1S,4aS,6S,7R,7aS)-4-formyl-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-6-yl] (E)-3-phenylprop-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.25% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.94% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.89% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.81% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.72% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.67% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.21% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.46% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 87.79% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.53% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.16% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.34% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.18% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.98% | 94.73% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.94% | 88.00% |
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.
| Astianthus viminalis |
| Campsis grandiflora |
| PubChem | 101599955 |
| LOTUS | LTS0081862 |
| wikiData | Q105150658 |