[12-Acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | 8a80c5c8-926d-4c54-bcfa-3643c8e1371f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [12-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | CC(=O)OCC12C(CC3C(C1(C(CC(C2O)OC(=O)C4=CC=CC=C4)(C)O)OC3(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CC(=O)OCC12C(CC3C(C1(C(CC(C2O)OC(=O)C4=CC=CC=C4)(C)O)OC3(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C33H38O11/c1-19(34)40-18-32-25(43-29(38)22-14-10-7-11-15-22)16-23-27(41-20(2)35)33(32,44-30(23,3)4)31(5,39)17-24(26(32)36)42-28(37)21-12-8-6-9-13-21/h6-15,23-27,36,39H,16-18H2,1-5H3 |
| InChI Key | LBSIRAHCGYKQDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38O11 |
| Molecular Weight | 610.60 g/mol |
| Exact Mass | 610.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [12-Acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/61ef1d50-857e-11ee-8f4d-871008420f58.jpg "2D Structure of [12-Acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,5-dihydroxy-2,10,10-trimethyl-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.64% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.10% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.23% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.73% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.32% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.99% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.86% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.42% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.16% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.65% | 81.11% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.83% | 91.65% |
| CHEMBL5028 | O14672 | ADAM10 | 83.76% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.73% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.18% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.11% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.22% | 95.56% |
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 pringlei |
| PubChem | 102148882 |
| LOTUS | LTS0136658 |
| wikiData | Q105149618 |