[3,4,5-Trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate
| Internal ID | f86255ec-2953-4e4d-9309-36e0ab4ba252 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate |
| SMILES (Canonical) | CC12CC3(C4CC1(C4(C(O2)O3)CO)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)O)O)O)O |
| SMILES (Isomeric) | CC12CC3(C4CC1(C4(C(O2)O3)CO)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)O)O)O)O |
| InChI | InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,21(13,10-24)19(33-20)34-22)32-18-16(27)15(26)14(25)12(31-18)8-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3 |
| InChI Key | XPSPAXSLPOGEEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O11 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f86546e0-8652-11ee-ae67-216197465c69.jpg "2D Structure of [3,4,5-Trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.62% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.87% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.80% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.43% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.91% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.36% | 94.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.46% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.07% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 83.85% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.85% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.84% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.85% | 94.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.67% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.43% | 99.23% |
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.
| Paeonia suffruticosa |
| Peperomia blanda |
| PubChem | 85191720 |
| LOTUS | LTS0075246 |
| wikiData | Q105262259 |