[(1R,2R,3S,4S,5S,6S,7S,9S,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
| Internal ID | b9f542f8-29e5-4ca9-aec5-a6b4185559ba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,3S,4S,5S,6S,7S,9S,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,3-dihydroxy-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(C(C(C2OC(=O)C)OC(=O)C)O)(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@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O)(C)O)OC3(C)C)OC(=O)C)OC(=O)C4=CN=CC=C4 |
| InChI | InChI=1S/C29H37NO13/c1-14(31)38-13-28-20(42-25(36)18-9-8-10-30-12-18)11-19-23(40-16(3)33)29(28,43-26(19,5)6)27(7,37)22(35)21(39-15(2)32)24(28)41-17(4)34/h8-10,12,19-24,35,37H,11,13H2,1-7H3/t19-,20-,21-,22-,23+,24+,27+,28-,29+/m0/s1 |
| InChI Key | CYZIYICOTBDCKH-HRBSWCFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H37NO13 |
| Molecular Weight | 607.60 g/mol |
| Exact Mass | 607.22649023 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3S,4S,5S,6S,7S,9S,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,3-dihydroxy-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/f3361ed0-859f-11ee-b7b8-3b89acfca8ca.jpg "2D Structure of [(1R,2R,3S,4S,5S,6S,7S,9S,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,3-dihydroxy-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 | 98.20% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.63% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.87% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.76% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.85% | 90.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.49% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.13% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.65% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.56% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.65% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.62% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.63% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.55% | 97.25% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.54% | 93.10% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.96% | 91.07% |
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 | 162973827 |
| LOTUS | LTS0233958 |
| wikiData | Q104972617 |