[(1S,2R,4S,5R,6S,7S,8S,9S)-5,8-diacetyloxy-6-(acetyloxymethyl)-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | e1940068-8b27-4af5-9e9b-95b1d6c3f520 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,4S,5R,6S,7S,8S,9S)-5,8-diacetyloxy-6-(acetyloxymethyl)-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O10/c1-15-12-21(32)23(36-18(4)31)27(14-34-16(2)29)24(37-25(33)19-10-8-7-9-11-19)22(35-17(3)30)20-13-28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20+,21+,22+,23+,24-,27+,28+/m1/s1 |
| InChI Key | BXFJLMKIMHSLHM-ZJRCAJKKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H36O10 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5R,6S,7S,8S,9S)-5,8-diacetyloxy-6-(acetyloxymethyl)-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/aff09fb0-85ab-11ee-8442-d56e4a594f6b.jpg "2D Structure of [(1S,2R,4S,5R,6S,7S,8S,9S)-5,8-diacetyloxy-6-(acetyloxymethyl)-4-hydroxy-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 | 98.00% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.42% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.61% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.85% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.70% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.75% | 81.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.19% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.78% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.62% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.60% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.03% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.97% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.56% | 91.07% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.94% | 83.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.55% | 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.
| Celastrus angulata |
| PubChem | 162969817 |
| LOTUS | LTS0101797 |
| wikiData | Q104947933 |