[(1S,2R,4S,5S,6R,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] butanoate
| Internal ID | 6b7daf0f-2c86-4892-888d-0d14eebd994a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,4S,5S,6R,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1CC(C23CC(CC(C2(C1OC(=O)C)COC(=O)C)OC(=O)C=CC4=CC=CC=C4)C(O3)(C)C)C |
| SMILES (Isomeric) | CCCC(=O)O[C@H]1C[C@H]([C@@]23C[C@@H](C[C@@H]([C@@]2([C@@H]1OC(=O)C)COC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C |
| InChI | InChI=1S/C32H42O9/c1-7-11-27(35)39-25-16-20(2)32-18-24(30(5,6)41-32)17-26(40-28(36)15-14-23-12-9-8-10-13-23)31(32,19-37-21(3)33)29(25)38-22(4)34/h8-10,12-15,20,24-26,29H,7,11,16-19H2,1-6H3/b15-14+/t20-,24-,25+,26+,29-,31-,32+/m1/s1 |
| InChI Key | WEXWAUBBQRDLFS-SURVQNKLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H42O9 |
| Molecular Weight | 570.70 g/mol |
| Exact Mass | 570.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5S,6R,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e8debd40-856a-11ee-a86d-a952e519cc05.jpg "2D Structure of [(1S,2R,4S,5S,6R,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] butanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.82% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.46% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.80% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.29% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.27% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.88% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.48% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.82% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.92% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.84% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 85.57% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.21% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.97% | 85.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.89% | 94.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.45% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.34% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
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.
| Celastrus flagellaris |
| PubChem | 122187702 |
| LOTUS | LTS0196490 |
| wikiData | Q105303658 |