Methyl 2-[1,5,8-trihydroxy-4a-methyl-8-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
| Internal ID | 77fd4b40-8319-4a72-8058-e65359fedccb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | methyl 2-[1,5,8-trihydroxy-4a-methyl-8-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate |
| SMILES (Canonical) | CC12CCC(C(C1C(CCC2O)(COC3C(C(C(C(O3)CO)O)O)O)O)O)C(=C)C(=O)OC |
| SMILES (Isomeric) | CC12CCC(C(C1C(CCC2O)(COC3C(C(C(C(O3)CO)O)O)O)O)O)C(=C)C(=O)OC |
| InChI | InChI=1S/C22H36O11/c1-10(19(29)31-3)11-4-6-21(2)13(24)5-7-22(30,18(21)14(11)25)9-32-20-17(28)16(27)15(26)12(8-23)33-20/h11-18,20,23-28,30H,1,4-9H2,2-3H3 |
| InChI Key | DZHUNUYNXHZANA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O11 |
| Molecular Weight | 476.50 g/mol |
| Exact Mass | 476.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[1,5,8-trihydroxy-4a-methyl-8-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6651c830-8561-11ee-a647-2182f94f3ede.jpg "2D Structure of Methyl 2-[1,5,8-trihydroxy-4a-methyl-8-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate")
| 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 | 97.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.91% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.55% | 94.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.26% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.01% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.35% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 86.18% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.73% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.87% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.83% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.64% | 95.83% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.54% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.02% | 96.21% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.24% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.29% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.94% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.62% | 96.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.49% | 97.93% |
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.
| Ixeris repens |
| PubChem | 14733694 |
| LOTUS | LTS0193648 |
| wikiData | Q105033431 |