[(1S,2R,4S,5R,6S,7R,8S,9S)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | d2e15f6e-925c-4513-89cc-c82cad7cafec |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,4S,5R,6S,7R,8S,9S)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | CC1CC(C(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)25(39-20(5)34)29(15-36-17(2)31)26(40-27(35)21-11-9-8-10-12-21)24(38-19(4)33)22-14-30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22+,23+,24+,25+,26+,29+,30+/m1/s1 |
| InChI Key | WNVNFNRMEDUIMJ-WTDCVXMASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O11 |
| Molecular Weight | 574.60 g/mol |
| Exact Mass | 574.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5R,6S,7R,8S,9S)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/05e98470-86f5-11ee-b8e1-a703e5a26bf4.jpg "2D Structure of [(1S,2R,4S,5R,6S,7R,8S,9S)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.47% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.47% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.29% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.35% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.71% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.86% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.46% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.25% | 85.14% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.90% | 91.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.56% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.47% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.80% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.50% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.08% | 94.08% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.96% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.11% | 91.19% |
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 angulata |
| PubChem | 49831747 |
| LOTUS | LTS0186213 |
| wikiData | Q105309341 |