2-[3-ethenyl-5-[[4-methoxycarbonyl-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
| Internal ID | 4c5bd0fc-2bfa-435d-adde-63c5664c707b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 2-[3-ethenyl-5-[[4-methoxycarbonyl-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid |
| SMILES (Canonical) | CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=COC(C(C4CC(=O)O)C=C)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=COC(C(C4CC(=O)O)C=C)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C33H46O20/c1-4-12-13(6-20(36)37)15(9-47-30(12)52-32-26(42)24(40)22(38)18(7-34)50-32)29(45)49-17-5-14-16(28(44)46-3)10-48-31(21(14)11(17)2)53-33-27(43)25(41)23(39)19(8-35)51-33/h4,9-14,17-19,21-27,30-35,38-43H,1,5-8H2,2-3H3,(H,36,37) |
| InChI Key | ZWQKSBAPLOZUOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H46O20 |
| Molecular Weight | 762.70 g/mol |
| Exact Mass | 762.25824385 g/mol |
| Topological Polar Surface Area (TPSA) | 307.00 Ų |
| XlogP | -2.50 |
| There are no found synonyms. |
![2D Structure of 2-[3-ethenyl-5-[[4-methoxycarbonyl-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1285b740-86e4-11ee-a125-f51796840409.jpg "2D Structure of 2-[3-ethenyl-5-[[4-methoxycarbonyl-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid")
| 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 | 98.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.69% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.53% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.93% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.78% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.56% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.26% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 86.08% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.09% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.59% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.24% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.75% | 95.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.66% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.28% | 92.50% |
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.
| Strychnos axillaris |
| PubChem | 162958731 |
| LOTUS | LTS0241355 |
| wikiData | Q105385162 |