[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] butanoate
| Internal ID | c51a3e3c-fc6b-421e-97fe-9dbe948b41e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-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)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)C)OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C |
| InChI | InChI=1S/C30H40O7/c1-7-11-25(32)35-23-16-19(2)30-18-22(28(4,5)37-30)17-24(29(30,6)27(23)34-20(3)31)36-26(33)15-14-21-12-9-8-10-13-21/h8-10,12-15,19,22-24,27H,7,11,16-18H2,1-6H3/b15-14+/t19-,22-,23+,24+,27+,29-,30+/m1/s1 |
| InChI Key | YFCOEIASYDIBSD-YFHBWIEXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-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/f5b8a100-8438-11ee-bd74-c1fcf63d012b.jpg "2D Structure of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.95% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.91% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.87% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.96% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.72% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.50% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.81% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.81% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.79% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.33% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.86% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.07% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.80% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.84% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.08% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.40% | 93.00% |
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.
| Tripterygium wilfordii |
| PubChem | 101635442 |
| LOTUS | LTS0036206 |
| wikiData | Q105347512 |