[2-[[4-Formyl-4a-hydroxy-7-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 8-hydroxy-2,6-dimethylocta-2,6-dienoate
| Internal ID | afa1f719-2dae-4c78-83d7-0d93a2870ad6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [2-[[4-formyl-4a-hydroxy-7-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 8-hydroxy-2,6-dimethylocta-2,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H52O14/c1-21(12-16-37)8-6-10-23(3)31(43)48-29-28(42)27(41)26(19-40)47-33(29)49-34-30-35(5,14-15-36(30,45)25(18-39)20-46-34)50-32(44)24(4)11-7-9-22(2)13-17-38/h10-13,18,20,26-30,33-34,37-38,40-42,45H,6-9,14-17,19H2,1-5H3 |
| InChI Key | OGOIOIQOMMXKKU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52O14 |
| Molecular Weight | 708.80 g/mol |
| Exact Mass | 708.33570633 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [2-[[4-Formyl-4a-hydroxy-7-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 8-hydroxy-2,6-dimethylocta-2,6-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/a9c25350-85f6-11ee-88df-23599fa11ca7.jpg "2D Structure of [2-[[4-Formyl-4a-hydroxy-7-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 8-hydroxy-2,6-dimethylocta-2,6-dienoate")
| 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 | 97.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.13% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.36% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.60% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.49% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.99% | 93.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.11% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.04% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.55% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.09% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.89% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.55% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.31% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.29% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.18% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.78% | 94.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.60% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.91% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.91% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.46% | 94.08% |
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.
| Rotheca microphylla |
| PubChem | 163016616 |
| LOTUS | LTS0117270 |
| wikiData | Q105191744 |