2-Ethenyl-2,4b,8,8-tetramethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4,10,10a-tetrol
| Internal ID | 3cb68b5c-1637-417a-bb7d-91033583dfff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 2-ethenyl-2,4b,8,8-tetramethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4,10,10a-tetrol |
| SMILES (Canonical) | CC1(CCC(C2(C1CC(C3(C2C(CC(C3O)(C)C=C)O)O)O)C)OC4C(C(C(C(O4)CO)O)O)O)C |
| SMILES (Isomeric) | CC1(CCC(C2(C1CC(C3(C2C(CC(C3O)(C)C=C)O)O)O)C)OC4C(C(C(C(O4)CO)O)O)O)C |
| InChI | InChI=1S/C26H44O10/c1-6-24(4)10-12(28)20-25(5)14(9-15(29)26(20,34)22(24)33)23(2,3)8-7-16(25)36-21-19(32)18(31)17(30)13(11-27)35-21/h6,12-22,27-34H,1,7-11H2,2-5H3 |
| InChI Key | KHHLPPKVURPJIM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H44O10 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of 2-Ethenyl-2,4b,8,8-tetramethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4,10,10a-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/9508f780-8616-11ee-adc6-17e11e8139e4.jpg "2D Structure of 2-Ethenyl-2,4b,8,8-tetramethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4,10,10a-tetrol")
| 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 | 96.01% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.82% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.49% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.94% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.40% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.96% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.40% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.35% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.24% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.87% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.03% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.01% | 95.38% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.86% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.37% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.32% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.47% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.43% | 92.94% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.11% | 95.83% |
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.
| Isodon nervosus |
| PubChem | 162965471 |
| LOTUS | LTS0179445 |
| wikiData | Q105141155 |