methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate
| Internal ID | 350fea70-57b3-4f4f-879e-d44405953c87 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate |
| SMILES (Canonical) | CC12CCC(=CCC1C(CC2OC3C(C(C(C(O3)CO)O)O)O)CC(=O)OC)C(=O)OC |
| SMILES (Isomeric) | C[C@@]12CCC(=CC[C@H]1[C@H](C[C@@H]2O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)CC(=O)OC)C(=O)OC |
| InChI | InChI=1S/C22H34O10/c1-22-7-6-11(20(28)30-3)4-5-13(22)12(9-16(24)29-2)8-15(22)32-21-19(27)18(26)17(25)14(10-23)31-21/h4,12-15,17-19,21,23,25-27H,5-10H2,1-3H3/t12-,13+,14+,15+,17+,18-,19+,21+,22-/m1/s1 |
| InChI Key | XPVYZIHUAHTXGV-PLLUYXLISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O10 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/eb8d48c0-8540-11ee-b20e-ef8129031672.jpg "2D Structure of methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 88.60% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.13% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.80% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.41% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.59% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.65% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.13% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.90% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.70% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.02% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.76% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.14% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.53% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.28% | 85.14% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.19% | 97.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.04% | 91.07% |
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.
| Davallia bullata |
| PubChem | 162908701 |
| LOTUS | LTS0070724 |
| wikiData | Q105339024 |