[(1R,4R,5S,6R,7S,11R)-4,6-dihydroxy-4,5,11-trimethyl-3,9-dioxo-8-oxatricyclo[5.3.2.01,6]dodecan-5-yl]methyl benzoate
| Internal ID | d1525841-ab80-42f9-b3d8-eb20e97c63ed |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1R,4R,5S,6R,7S,11R)-4,6-dihydroxy-4,5,11-trimethyl-3,9-dioxo-8-oxatricyclo[5.3.2.01,6]dodecan-5-yl]methyl benzoate |
| SMILES (Canonical) | CC1CC2C3(C1(CC(=O)C(C3(C)COC(=O)C4=CC=CC=C4)(C)O)CC(=O)O2)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@]3([C@]1(CC(=O)[C@]([C@@]3(C)COC(=O)C4=CC=CC=C4)(C)O)CC(=O)O2)O |
| InChI | InChI=1S/C22H26O7/c1-13-9-16-22(27)19(2,12-28-18(25)14-7-5-4-6-8-14)20(3,26)15(23)10-21(13,22)11-17(24)29-16/h4-8,13,16,26-27H,9-12H2,1-3H3/t13-,16+,19-,20+,21-,22+/m1/s1 |
| InChI Key | PDRWNRBNRBWFCQ-QPEZYXRHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(1R,4R,5S,6R,7S,11R)-4,6-dihydroxy-4,5,11-trimethyl-3,9-dioxo-8-oxatricyclo[5.3.2.01,6]dodecan-5-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3f298c30-8464-11ee-82c0-4d6230beb60a.jpg "2D Structure of [(1R,4R,5S,6R,7S,11R)-4,6-dihydroxy-4,5,11-trimethyl-3,9-dioxo-8-oxatricyclo[5.3.2.01,6]dodecan-5-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.12% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.34% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.55% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.18% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.91% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.60% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 83.51% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.38% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.14% | 82.69% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.98% | 83.00% |
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.
| Illicium floridanum |
| Incarvillea sinensis |
| PubChem | 10668801 |
| LOTUS | LTS0149100 |
| wikiData | Q105178546 |