2-[(22-Ethyl-17-hydroxy-12,16,18,21-tetramethyl-20,24,25-trioxaheptacyclo[19.3.2.01,17.03,16.04,13.07,12.019,23]hexacos-4-en-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | e3227551-4370-48d7-9bae-0a2a23e42ffd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[(22-ethyl-17-hydroxy-12,16,18,21-tetramethyl-20,24,25-trioxaheptacyclo[19.3.2.01,17.03,16.04,13.07,12.019,23]hexacos-4-en-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H54O10/c1-6-21-29-28-17(2)35(40)32(4)12-10-22-20(23(32)14-34(35,45-29)41-16-33(21,5)44-28)8-7-18-13-19(9-11-31(18,22)3)42-30-27(39)26(38)25(37)24(15-36)43-30/h8,17-19,21-30,36-40H,6-7,9-16H2,1-5H3 |
| InChI Key | VCHHHAXNSODYJO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O10 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 2-[(22-Ethyl-17-hydroxy-12,16,18,21-tetramethyl-20,24,25-trioxaheptacyclo[19.3.2.01,17.03,16.04,13.07,12.019,23]hexacos-4-en-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a260e2d0-86ec-11ee-af1a-6148f4a59842.jpg "2D Structure of 2-[(22-Ethyl-17-hydroxy-12,16,18,21-tetramethyl-20,24,25-trioxaheptacyclo[19.3.2.01,17.03,16.04,13.07,12.019,23]hexacos-4-en-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 99.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.36% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.66% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.54% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.51% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.43% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.23% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.92% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.01% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.86% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.57% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.46% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.60% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.20% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.95% | 82.69% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.67% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.59% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.20% | 96.21% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.71% | 94.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.16% | 96.90% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.95% | 92.32% |
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.
| Ajuga salicifolia |
| PubChem | 85105220 |
| LOTUS | LTS0071572 |
| wikiData | Q104667700 |