[(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-hexaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate
| Internal ID | d4feffc8-1212-42e3-a523-4290e8ece909 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-hexaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C2C(C(C3(C(C(C(C(C3(C2OC(=O)C)O1)(C)O)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1([C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@H]([C@@]([C@@]3([C@@H]2OC(=O)C)O1)(C)O)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C31H42O18/c1-13(32)41-11-28(9)21-22(43-15(3)34)26(47-19(7)38)30(12-42-14(2)33)27(48-20(8)39)23(44-16(4)35)25(46-18(6)37)29(10,40)31(30,49-28)24(21)45-17(5)36/h21-27,40H,11-12H2,1-10H3/t21-,22-,23+,24+,25+,26-,27+,28+,29+,30-,31+/m0/s1 |
| InChI Key | MUWCHFQJODKQEP-NYUXPKCQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O18 |
| Molecular Weight | 702.70 g/mol |
| Exact Mass | 702.23711449 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-hexaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9221a4f0-812a-11ee-8d25-4da27852ea8c.jpg "2D Structure of [(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-hexaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate")
| 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 | 97.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.07% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.09% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.28% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.67% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.66% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.11% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.44% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.51% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.88% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.58% | 82.69% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.50% | 82.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.26% | 98.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.79% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.59% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.22% | 91.24% |
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.
| Catha edulis |
| PubChem | 162843118 |
| LOTUS | LTS0272809 |
| wikiData | Q105172768 |