[(1R,2R,5R,6R,7S,8R,9S,12S)-8-acetyloxy-7-benzoyloxy-2,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] 1-methyl-6-oxopyridine-3-carboxylate
| Internal ID | 612a8aef-35f1-4e34-8d6d-cae921212e6f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1R,2R,5R,6R,7S,8R,9S,12S)-8-acetyloxy-7-benzoyloxy-2,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] 1-methyl-6-oxopyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H37NO10/c1-17(33)39-23-22-24(40-27(37)19-12-13-21(35)32(6)16-19)31(42-28(22,2)3)29(4,38)15-14-20(34)30(31,5)25(23)41-26(36)18-10-8-7-9-11-18/h7-13,16,20,22-25,34,38H,14-15H2,1-6H3/t20-,22+,23-,24+,25-,29-,30-,31-/m1/s1 |
| InChI Key | AGYJKFFPLORZSS-NJUHWPQHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H37NO10 |
| Molecular Weight | 583.60 g/mol |
| Exact Mass | 583.24174638 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,5R,6R,7S,8R,9S,12S)-8-acetyloxy-7-benzoyloxy-2,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] 1-methyl-6-oxopyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9fcc8b60-85d3-11ee-b3c3-4b36b15399ac.jpg "2D Structure of [(1R,2R,5R,6R,7S,8R,9S,12S)-8-acetyloxy-7-benzoyloxy-2,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] 1-methyl-6-oxopyridine-3-carboxylate")
| 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 | 97.98% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.89% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.58% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.24% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.09% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.67% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.18% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.47% | 92.97% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.82% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.25% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.06% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.01% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.46% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.28% | 81.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.22% | 83.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.19% | 97.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.90% | 90.24% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.72% | 91.43% |
| CHEMBL204 | P00734 | Thrombin | 80.60% | 96.01% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.57% | 96.25% |
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.
| Reissantia buchananii |
| PubChem | 162931955 |
| LOTUS | LTS0082098 |
| wikiData | Q104912096 |