[2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
| Internal ID | 5ffc8811-f184-421a-acbc-3fc4e1c52163 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CC1=CCCC2C1(C(C(C(C2(C)C=CC3=CC(=O)OC3)(C)O)OC(=O)C(C(C)C)OC(=O)C)OC(=O)C4=CN=CC=C4)C |
| SMILES (Isomeric) | CC1=CCCC2C1(C(C(C(C2(C)C=CC3=CC(=O)OC3)(C)O)OC(=O)C(C(C)C)OC(=O)C)OC(=O)C4=CN=CC=C4)C |
| InChI | InChI=1S/C33H41NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,13-17,19,24,26-28,39H,8,12,18H2,1-7H3 |
| InChI Key | QLQRVRCHRRIMMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H41NO9 |
| Molecular Weight | 595.70 g/mol |
| Exact Mass | 595.27813189 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6f7d8600-8550-11ee-91db-952e061e26a7.jpg "2D Structure of [2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.39% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.13% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.06% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.19% | 85.30% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.28% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.83% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.35% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.01% | 98.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.53% | 83.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.90% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.32% | 95.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.25% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.24% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.24% | 93.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.83% | 92.97% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.96% | 94.80% |
| CHEMBL5028 | O14672 | ADAM10 | 86.94% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.57% | 97.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.88% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.86% | 97.47% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.44% | 81.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.35% | 93.40% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.76% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.01% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.79% | 97.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.46% | 92.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.23% | 100.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.22% | 87.67% |
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 | 74322363 |
| LOTUS | LTS0189140 |
| wikiData | Q105223733 |