[(1S,2R,5S,6S,7S,8R,9S,12R)-8-acetyloxy-7-benzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
| Internal ID | 59b6b840-f310-4e2b-a2e2-ae54605a7af9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,5S,6S,7S,8R,9S,12R)-8-acetyloxy-7-benzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| SMILES (Canonical) | CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)O)C)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)O)C)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C31H36O8/c1-18-16-17-22(37-27(34)20-12-8-6-9-13-20)30(5)26(38-28(35)21-14-10-7-11-15-21)24(36-19(2)32)23-25(33)31(18,30)39-29(23,3)4/h6-15,18,22-26,33H,16-17H2,1-5H3/t18-,22+,23-,24-,25-,26-,30+,31-/m1/s1 |
| InChI Key | PNELVBBBVXCMPR-DVLONLDQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36O8 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S,6S,7S,8R,9S,12R)-8-acetyloxy-7-benzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d8fc1750-85c4-11ee-9b8e-75fdbb5d4331.jpg "2D Structure of [(1S,2R,5S,6S,7S,8R,9S,12R)-8-acetyloxy-7-benzoyloxy-12-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.32% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.62% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.72% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.64% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.26% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.25% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.98% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.84% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 85.46% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.87% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.79% | 95.89% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.20% | 81.11% |
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 gemmata |
| PubChem | 163024649 |
| LOTUS | LTS0128615 |
| wikiData | Q105211886 |