[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aR,5E,7S,9E,11aS)-7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate
| Internal ID | 38e150ac-8f54-48df-9213-7433e7f038c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aR,5E,7S,9E,11aS)-7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate |
| SMILES (Canonical) | CC1=CCC2C(CC(=CCC1O)C(=O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C2=C |
| SMILES (Isomeric) | C/C/1=C\C[C@H]2[C@H](C/C(=C\C[C@@H]1O)/C(=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC(=O)C2=C |
| InChI | InChI=1S/C21H28O10/c1-9-3-5-12-10(2)19(27)29-14(12)7-11(4-6-13(9)23)20(28)31-21-18(26)17(25)16(24)15(8-22)30-21/h3-4,12-18,21-26H,2,5-8H2,1H3/b9-3+,11-4+/t12-,13+,14+,15-,16+,17+,18-,21+/m1/s1 |
| InChI Key | MUYHZEOCHWIVHX-HIVJNEQVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O10 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aR,5E,7S,9E,11aS)-7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3a930b10-85d9-11ee-bb54-95bf588f2c73.jpg "2D Structure of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aR,5E,7S,9E,11aS)-7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.05% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.61% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.85% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.70% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.31% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.22% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.91% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.79% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.46% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.26% | 97.25% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.03% | 96.37% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.16% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.58% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.64% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.95% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.50% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.13% | 92.50% |
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.
| Pertya glabrescens |
| PubChem | 163074511 |
| LOTUS | LTS0123877 |
| wikiData | Q105172813 |