[8-[6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
| Internal ID | 1d6fb151-8584-4e2a-beeb-11cb951e049d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [8-[6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H66O20/c1-18(9-11-55-36(52)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41)6-5-7-19(2)15-56-37(53)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40/h16-22,25-35,38-41,43-51,54H,5-15H2,1-4H3 |
| InChI Key | JIUZSBAXPZBGBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H66O20 |
| Molecular Weight | 891.00 g/mol |
| Exact Mass | 890.41474449 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [8-[6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/dff4a650-85f0-11ee-9207-a74a0515f0aa.jpg "2D Structure of [8-[6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.14% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.33% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.66% | 89.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.05% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.10% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.49% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.24% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.12% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.96% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.05% | 92.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.44% | 97.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.84% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.35% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.99% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.98% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.60% | 95.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.50% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.78% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.52% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.52% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.04% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.35% | 96.21% |
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.
| Premna odorata |
| PubChem | 162915202 |
| LOTUS | LTS0093207 |
| wikiData | Q105129361 |