[5-Hydroxy-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
| Internal ID | 68ad41ba-cd71-40d6-9286-606828128452 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [5-hydroxy-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)C(=O)OCC2=CC(C3C2C(OC=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)OCC2=CC(C3C2C(OC=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C28H36O15/c29-9-16-19(31)21(33)23(35)27(41-16)40-11-17-20(32)22(34)24(36)28(42-17)43-26-18-13(8-15(30)14(18)6-7-38-26)10-39-25(37)12-4-2-1-3-5-12/h1-8,14-24,26-36H,9-11H2 |
| InChI Key | QFOXOSPKPYCKKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O15 |
| Molecular Weight | 612.60 g/mol |
| Exact Mass | 612.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f11001d0-85c1-11ee-b6c2-bd59ed7db9fe.jpg "2D Structure of [5-Hydroxy-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.35% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.92% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.92% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.13% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.74% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.68% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.66% | 94.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.43% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.25% | 98.95% |
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.
| Lathraea squamaria |
| PubChem | 163037621 |
| LOTUS | LTS0129723 |
| wikiData | Q105219695 |