[(1S,2S,5S,6S,7S,9R,12R)-7-acetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
| Internal ID | 016e9e21-4daf-4152-a291-5e14f987f0d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2S,5S,6S,7S,9R,12R)-7-acetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C3(C1(C(CCC3(C)O)OC(=O)C4=CC=CC=C4)C)OC2(C)C)OC(=O)C5=CN=CC=C5 |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@]1([C@H](CC[C@]3(C)O)OC(=O)C4=CC=CC=C4)C)OC2(C)C)OC(=O)C5=CN=CC=C5 |
| InChI | InChI=1S/C30H35NO8/c1-18(32)36-23-16-21-24(38-26(34)20-12-9-15-31-17-20)30(39-27(21,2)3)28(4,35)14-13-22(29(23,30)5)37-25(33)19-10-7-6-8-11-19/h6-12,15,17,21-24,35H,13-14,16H2,1-5H3/t21-,22+,23+,24-,28+,29+,30+/m1/s1 |
| InChI Key | YNMOTLNAZMGLJF-OVLDJDQPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H35NO8 |
| Molecular Weight | 537.60 g/mol |
| Exact Mass | 537.23626707 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5S,6S,7S,9R,12R)-7-acetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b84b4510-83ea-11ee-9e3b-3799b2f06453.jpg "2D Structure of [(1S,2S,5S,6S,7S,9R,12R)-7-acetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.00% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.34% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.28% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.85% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.09% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.49% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.57% | 94.62% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.47% | 81.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.90% | 94.08% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.67% | 89.44% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.21% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 85.29% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.96% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.77% | 91.07% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.55% | 83.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.47% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.65% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.50% | 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.
| Rzedowskia tolantonguensis |
| PubChem | 76319798 |
| LOTUS | LTS0076327 |
| wikiData | Q105351003 |