[5-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
| Internal ID | 39290e17-dd11-4088-9280-fe47d7c00e27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)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)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)OCC2=CC(C3C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O |
| InChI | InChI=1S/C22H26O10/c23-9-15-17(25)18(26)19(27)22(31-15)32-21-16-12(8-14(24)13(16)6-7-29-21)10-30-20(28)11-4-2-1-3-5-11/h1-8,13-19,21-27H,9-10H2 |
| InChI Key | LPLWWIHUJXWQSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O10 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b1e1d9c0-858f-11ee-bd94-113c00ab07af.jpg "2D Structure of [5-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)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 | 91.80% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.26% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.66% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.01% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.37% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.13% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.53% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73802786 |
| LOTUS | LTS0195406 |
| wikiData | Q104252361 |