[(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | c4bae462-acea-4297-9cb3-b35e87a990ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C=CC5=CC=CC=C5)C(O3)(C)C)O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C=CC5=CC=CC=C5)C(O3)(C)C)O)C)OC(=O)C |
| InChI | InChI=1S/C33H38O8/c1-20-16-18-24(38-21(2)34)32(5)29(40-30(37)23-14-10-7-11-15-23)27(26-28(36)33(20,32)41-31(26,3)4)39-25(35)19-17-22-12-8-6-9-13-22/h6-15,17,19-20,24,26-29,36H,16,18H2,1-5H3/t20-,24+,26-,27+,28-,29+,32+,33-/m1/s1 |
| InChI Key | FXJPPIJUTVUQRL-HROQKLMGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H38O8 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/884a43b0-85f1-11ee-86dd-cd24bcf89d9c.jpg "2D Structure of [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-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 | 98.37% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.02% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.38% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.39% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.09% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.02% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.90% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.86% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.97% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.36% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.15% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.72% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.83% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.52% | 93.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.45% | 94.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.11% | 81.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.06% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162893626 |
| LOTUS | LTS0077597 |
| wikiData | Q105003972 |