[8a-(acetyloxymethyl)-4-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-3,4-dimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate
| Internal ID | 6c39160b-f719-448a-baaa-df1b18bd752b |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids |
| IUPAC Name | [8a-(acetyloxymethyl)-4-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-3,4-dimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CCOC1CC2CC(OC2O1)C3(C(CC(C4(C3CCCC45CO5)COC(=O)C)OC(=O)C6=CN=CC=C6)C)C |
| SMILES (Isomeric) | CCOC1CC2CC(OC2O1)C3(C(CC(C4(C3CCCC45CO5)COC(=O)C)OC(=O)C6=CN=CC=C6)C)C |
| InChI | InChI=1S/C30H41NO8/c1-5-34-25-14-21-13-23(38-27(21)39-25)28(4)18(2)12-24(37-26(33)20-8-7-11-31-15-20)30(17-35-19(3)32)22(28)9-6-10-29(30)16-36-29/h7-8,11,15,18,21-25,27H,5-6,9-10,12-14,16-17H2,1-4H3 |
| InChI Key | QKISVSHUNJJKNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H41NO8 |
| Molecular Weight | 543.60 g/mol |
| Exact Mass | 543.28321727 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [8a-(acetyloxymethyl)-4-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-3,4-dimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/90ab65d0-871a-11ee-98f6-ef3d60ed9ee3.jpg "2D Structure of [8a-(acetyloxymethyl)-4-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-3,4-dimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1-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 | 98.52% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.71% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.08% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.76% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.64% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.14% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.59% | 97.79% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.57% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.32% | 92.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.04% | 89.34% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.92% | 81.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.49% | 97.25% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.39% | 83.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.06% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.70% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.67% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.48% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.14% | 89.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.12% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.99% | 85.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.64% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.22% | 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.
| Scutellaria barbata |
| PubChem | 74323815 |
| LOTUS | LTS0018525 |
| wikiData | Q105223138 |