[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
| Internal ID | c5a95575-27e2-4095-b8d6-abd3ba54c2de |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CC(=O)OCC12C(CC3C(C1(C(CC(C2OC(=O)C)OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C4=CN=CC=C4 |
| SMILES (Isomeric) | CC(=O)OC[C@]12[C@H](C[C@@H]3[C@H]([C@@]1([C@@](C[C@@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C4=CN=CC=C4 |
| InChI | InChI=1S/C29H37NO12/c1-15(31)37-14-28-22(41-25(35)19-9-8-10-30-13-19)11-20-23(39-17(3)33)29(28,42-26(20,5)6)27(7,36)12-21(38-16(2)32)24(28)40-18(4)34/h8-10,13,20-24,36H,11-12,14H2,1-7H3/t20-,21+,22+,23-,24+,27+,28-,29+/m1/s1 |
| InChI Key | RPUCXGXPWYXBOD-SIZYBXGNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H37NO12 |
| Molecular Weight | 591.60 g/mol |
| Exact Mass | 591.23157562 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/39193f30-8747-11ee-827f-8bfb2b8bbdee.jpg "2D Structure of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-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 | 98.34% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.94% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.11% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.89% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.77% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.44% | 81.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.44% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.60% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.58% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.70% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.32% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.92% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.06% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.65% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.48% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.48% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.01% | 94.80% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.42% | 96.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.08% | 91.65% |
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.
| Gymnosporia serrata |
| PubChem | 101324728 |
| LOTUS | LTS0102656 |
| wikiData | Q105243025 |