[6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | 087fc3e7-8d1d-496b-b895-cac8967bfe7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | CC1CCC2C1C(OC=C2C(=O)OC3C4C=COC(C4C(C3O)(CO)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | CC1CCC2C1C(OC=C2C(=O)OC3C4C=COC(C4C(C3O)(CO)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O |
| InChI | InChI=1S/C31H46O19/c1-10-2-3-11-13(8-45-27(16(10)11)49-29-22(39)20(37)18(35)14(6-32)46-29)26(42)48-24-12-4-5-44-28(17(12)31(43,9-34)25(24)41)50-30-23(40)21(38)19(36)15(7-33)47-30/h4-5,8,10-12,14-25,27-30,32-41,43H,2-3,6-7,9H2,1H3 |
| InChI Key | RJKPJQSDIOKNPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O19 |
| Molecular Weight | 722.70 g/mol |
| Exact Mass | 722.26332923 g/mol |
| Topological Polar Surface Area (TPSA) | 304.00 Ų |
| XlogP | -3.20 |
| There are no found synonyms. |
![2D Structure of [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 7-methyl-1-[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/2023/11/67e073c0-86d0-11ee-9f52-cbbfaefe25f2.jpg "2D Structure of [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 7-methyl-1-[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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.42% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.86% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.16% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.54% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.89% | 92.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.21% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.80% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.51% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.60% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.45% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.46% | 95.56% |
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.
| Argylia radiata |
| PubChem | 163007310 |
| LOTUS | LTS0084619 |
| wikiData | Q105237564 |