[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
| Internal ID | c052fcb8-89b7-4543-bdd3-977b964b07bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| SMILES (Canonical) | CC1CC(C(C2(C13C(C(CC2OC(=O)C=CC4=CC=CC=C4)C(O3)(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C35H40O9/c1-21-19-27(42-32(39)25-15-11-8-12-16-25)31(41-23(3)37)34(6)28(43-29(38)18-17-24-13-9-7-10-14-24)20-26-30(40-22(2)36)35(21,34)44-33(26,4)5/h7-18,21,26-28,30-31H,19-20H2,1-6H3/b18-17+/t21-,26-,27+,28+,30-,31+,34-,35-/m1/s1 |
| InChI Key | MDCKQLXQBJQOMX-LCEQPYDFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H40O9 |
| Molecular Weight | 604.70 g/mol |
| Exact Mass | 604.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b92e03e0-8520-11ee-9840-f5ab7dacd4bd.jpg "2D Structure of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.77% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.54% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.74% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.33% | 97.79% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.88% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.18% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.09% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.83% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.48% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 87.16% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.90% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.64% | 81.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.50% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.70% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.52% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.74% | 93.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.28% | 89.44% |
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 | 122187704 |
| LOTUS | LTS0130560 |
| wikiData | Q105161593 |