[(1R,4S,4aS,5S,6S,8aR)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (2R)-2-hydroxy-3-methylbutanoate
| Internal ID | b9784d77-9d3e-4509-95d6-b1c0ad5aed0c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(1R,4S,4aS,5S,6S,8aR)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (2R)-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)O |
| SMILES (Isomeric) | CC(C)[C@H](C(=O)O[C@@H]1CC[C@]([C@H]2[C@]1(CC[C@H]([C@@H]2O)C(=C)C(=O)OC)C)(CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C27H44O13/c1-12(2)17(29)24(35)40-16-7-9-27(36,11-38-25-21(33)20(32)19(31)15(10-28)39-25)22-18(30)14(6-8-26(16,22)4)13(3)23(34)37-5/h12,14-22,25,28-33,36H,3,6-11H2,1-2,4-5H3/t14-,15+,16+,17+,18-,19+,20-,21+,22+,25+,26-,27+/m0/s1 |
| InChI Key | IIVAJNCEGDSBTE-FROUBUNWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O13 |
| Molecular Weight | 576.60 g/mol |
| Exact Mass | 576.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,4aS,5S,6S,8aR)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (2R)-2-hydroxy-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/739bc0c0-8618-11ee-bb71-019f21769ce4.jpg "2D Structure of [(1R,4S,4aS,5S,6S,8aR)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (2R)-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 | 99.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.64% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.99% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.39% | 95.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.73% | 82.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.81% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 87.78% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.55% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.48% | 96.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.32% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.20% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.78% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.69% | 85.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.61% | 97.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.38% | 92.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.84% | 98.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.04% | 89.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.42% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.36% | 97.25% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.32% | 95.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.20% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.10% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.10% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.96% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.89% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.77% | 95.83% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.29% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.92% | 96.21% |
| CHEMBL268 | P43235 | Cathepsin K | 82.90% | 96.85% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.31% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.41% | 92.86% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.01% | 96.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.00% | 94.00% |
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 | 163024564 |
| LOTUS | LTS0207677 |
| wikiData | Q105113775 |