[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-8-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
| Internal ID | 06fac282-66dd-49fd-aa7f-dc1a3735a6e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-8-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| SMILES (Canonical) | CCCC(=O)OC1C2C(C3(C(CCC(C3(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C)OC2(C)C)OC(=O)C |
| SMILES (Isomeric) | CCCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]3([C@@H](CC[C@@H]([C@]3([C@@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C)OC2(C)C)OC(=O)C |
| InChI | InChI=1S/C35H42O9/c1-7-14-26(37)42-28-27-29(40-22(3)36)35(44-33(27,4)5)21(2)19-20-25(41-31(38)23-15-10-8-11-16-23)34(35,6)30(28)43-32(39)24-17-12-9-13-18-24/h8-13,15-18,21,25,27-30H,7,14,19-20H2,1-6H3/t21-,25+,27-,28-,29-,30-,34+,35-/m1/s1 |
| InChI Key | VHMYCXAPMKXZTL-CGKNIXIDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H42O9 |
| Molecular Weight | 606.70 g/mol |
| Exact Mass | 606.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-8-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2bdf5120-8732-11ee-8f53-d9acfbc1f3ae.jpg "2D Structure of [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-8-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-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 | 97.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.79% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.40% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.43% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.52% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.82% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.49% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.84% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.53% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.39% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.14% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.54% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 83.20% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.34% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.48% | 100.00% |
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 orbiculatus |
| PubChem | 24897604 |
| LOTUS | LTS0174626 |
| wikiData | Q105325375 |