[(1S,2R,5S,6S,9S,10S,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] benzoate
| Internal ID | d2682d41-224f-4e76-b8e3-00873016af37 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1S,2R,5S,6S,9S,10S,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] benzoate |
| SMILES (Canonical) | CC1CCC2(C13CC(=O)C4(C2(COC4(C3O)OC(=O)C5=CC=CC=C5)C)C)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@]2([C@@]13CC(=O)[C@@]4([C@]2(CO[C@]4([C@@H]3O)OC(=O)C5=CC=CC=C5)C)C)O |
| InChI | InChI=1S/C22H26O6/c1-13-9-10-21(26)18(2)12-27-22(28-16(24)14-7-5-4-6-8-14)17(25)20(13,21)11-15(23)19(18,22)3/h4-8,13,17,25-26H,9-12H2,1-3H3/t13-,17-,18-,19-,20+,21+,22-/m1/s1 |
| InChI Key | BRRTVYWNYBLCAX-AKTXGRJUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S,6S,9S,10S,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2a366350-8649-11ee-a171-d31d3835caf6.jpg "2D Structure of [(1S,2R,5S,6S,9S,10S,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-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 | 95.54% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.49% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.58% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.08% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.11% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.06% | 82.69% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.61% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.53% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.31% | 93.04% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.68% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.30% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.93% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.52% | 94.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.48% | 91.07% |
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 verum |
| PubChem | 162937410 |
| LOTUS | LTS0150354 |
| wikiData | Q104944972 |