5-(9-Hydroxy-3,7-dimethyl-2-oxonona-3,7-dienoxy)-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
| Internal ID | 05fbcb6d-69c2-428f-8333-39a8f7b04fd3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 5-(9-hydroxy-3,7-dimethyl-2-oxonona-3,7-dienoxy)-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O11/c1-14(7-8-28)5-4-6-15(2)18(31)13-35-19-9-16(3)21-22(19)17(10-29)12-36-26(21)38-27-25(34)24(33)23(32)20(11-30)37-27/h6-7,10,12,16,19-28,30,32-34H,4-5,8-9,11,13H2,1-3H3 |
| InChI Key | CARKYHOUUWSDRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O11 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of 5-(9-Hydroxy-3,7-dimethyl-2-oxonona-3,7-dienoxy)-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/07da37c0-864c-11ee-9b9d-dd9408c85847.jpg "2D Structure of 5-(9-Hydroxy-3,7-dimethyl-2-oxonona-3,7-dienoxy)-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde")
| 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 | 98.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.17% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.04% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.71% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.45% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.80% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.27% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.27% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.92% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.45% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.52% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.12% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.13% | 100.00% |
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.
| Penstemon virens |
| PubChem | 162986821 |
| LOTUS | LTS0089502 |
| wikiData | Q104951820 |