[(4S,5R,7S)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
| Internal ID | 33494122-c136-483c-b4f9-a14d5fd87295 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(4S,5R,7S)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC12C(C(CC(C13C(C(C(=O)C2OC4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC5=CC=CC=C5 |
| SMILES (Isomeric) | CC(=O)OCC12[C@H]([C@H](CC(C13C(C(C(=O)[C@H]2OC4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC5=CC=CC=C5 |
| InChI | InChI=1S/C33H38O11/c1-19(34)39-18-32-27(42-22-13-9-7-10-14-22)24(40-20(2)35)17-31(6,38)33(32)28(41-21(3)36)25(30(4,5)44-33)26(37)29(32)43-23-15-11-8-12-16-23/h7-16,24-25,27-29,38H,17-18H2,1-6H3/t24-,25?,27-,28?,29+,31?,32?,33?/m0/s1 |
| InChI Key | UYXVZENRQIZTDR-JTCSBRFMSA-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) | 144.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [(4S,5R,7S)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/07/4f97ecd0-2611-11ee-95f2-bbbacfd71c32.jpg "2D Structure of [(4S,5R,7S)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate")
| 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 | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.28% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.78% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.72% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.94% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.50% | 99.23% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.49% | 91.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.80% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.03% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.83% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.32% | 97.79% |
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.
| Tripterygium wilfordii |
| PubChem | 5322130 |
| NPASS | NPC117064 |
| LOTUS | LTS0183678 |
| wikiData | Q105282029 |