[(1R,4aR,5S,6R,8aS)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 2-hydroxy-3-methylbutanoate
| Internal ID | eb4c9f79-8664-4a76-b8e6-06e025dd9300 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(1R,4aR,5S,6R,8aS)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 2-hydroxy-3-methylbutanoate |
| SMILES (Canonical) | CC(C)C(C(=O)OC1CCC(C2C1(CCC(C2O)C(=C)C(=O)OC)C)COC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | CC(C)C(C(=O)O[C@@H]1CCC([C@@H]2[C@@]1(CC[C@@H]([C@@H]2O)C(=C)C(=O)OC)C)CO[C@H]3C([C@H]([C@@H]([C@@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C27H44O12/c1-12(2)19(29)25(35)39-17-7-6-14(11-37-26-23(33)22(32)21(31)16(10-28)38-26)18-20(30)15(8-9-27(17,18)4)13(3)24(34)36-5/h12,14-23,26,28-33H,3,6-11H2,1-2,4-5H3/t14?,15-,16+,17-,18+,19?,20+,21-,22+,23?,26-,27-/m1/s1 |
| InChI Key | WZQRTEWYMMHGLI-YMMSZFTFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O12 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.28327683 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1R,4aR,5S,6R,8aS)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 2-hydroxy-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a6bac440-8537-11ee-b89c-d51d08794bb0.jpg "2D Structure of [(1R,4aR,5S,6R,8aS)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 2-hydroxy-3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.66% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.22% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.19% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.84% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.06% | 96.61% |
| CHEMBL268 | P43235 | Cathepsin K | 90.43% | 96.85% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.28% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.79% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 88.66% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.22% | 93.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.10% | 96.38% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.92% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.88% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.81% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.50% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.32% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.16% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.87% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.30% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.89% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.53% | 97.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.68% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.30% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.27% | 91.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.15% | 82.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.14% | 98.10% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.06% | 95.83% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.78% | 97.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.49% | 93.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.75% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.16% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.87% | 95.36% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.29% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.08% | 97.50% |
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 | 101589327 |
| LOTUS | LTS0153537 |
| wikiData | Q105323402 |