[(1R,3S,6R,8R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate
| Internal ID | 37545d3f-326e-4c5f-9dc6-d6e795a957d8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1R,3S,6R,8R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate |
| SMILES (Canonical) | CC12CC(=O)C3CC1(OC(C3COC(=O)C4=CC=CC=C4)O2)O |
| SMILES (Isomeric) | C[C@]12CC(=O)[C@@H]3C[C@]1(O[C@H](C3COC(=O)C4=CC=CC=C4)O2)O |
| InChI | InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12?,15-,16+,17-/m1/s1 |
| InChI Key | BANPEMKDTXIFRE-GEWOQGKUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O6 |
| Molecular Weight | 318.32 g/mol |
| Exact Mass | 318.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,6R,8R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1r3s6r8r-8-hydroxy-3-methyl-5-oxo-29-dioxatricyclo431038decan-10-ylmethyl-benzoate.jpg "2D Structure of [(1R,3S,6R,8R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.38% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.09% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.89% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 83.91% | 89.76% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.97% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.95% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.70% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.59% | 90.00% |
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.
| Paeonia clusii |
| Paeonia lactiflora |
| Paeonia peregrina |
| Paeonia suffruticosa |
| PubChem | 137705375 |
| LOTUS | LTS0041046 |
| wikiData | Q104390402 |