[(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate
| Internal ID | a75bd1e8-b919-415b-8d74-e1e3bcf091db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CC1=CCCC2C1(C(C(C3(C2(C(CC4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)O)O)C |
| SMILES (Isomeric) | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)O)O)C |
| InChI | InChI=1S/C26H33NO7/c1-15-7-5-9-17-23(15,2)20(29)21(30)25(4)24(17,3)18(11-26(34-25)12-19(28)32-14-26)33-22(31)16-8-6-10-27-13-16/h6-8,10,13,17-18,20-21,29-30H,5,9,11-12,14H2,1-4H3/t17-,18-,20-,21-,23-,24-,25-,26+/m0/s1 |
| InChI Key | DKZZSXIGMYMOLZ-RRIDORABSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H33NO7 |
| Molecular Weight | 471.50 g/mol |
| Exact Mass | 471.22570239 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/23092030-8576-11ee-9897-2f17cfb43007.jpg "2D Structure of [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.88% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.17% | 97.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.07% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.48% | 91.07% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.91% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.74% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.91% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.86% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.58% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.92% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.94% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.83% | 97.50% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.09% | 86.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.64% | 97.53% |
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 | 49788699 |
| LOTUS | LTS0039379 |
| wikiData | Q104984026 |