3-[(1S,4aS,7S,7aR)-3-[(2R)-2-hydroxy-3-methylbutanoyl]-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-hydroxy-5-methylchromen-2-one
| Internal ID | 1924ae7b-6f9b-404f-939e-122b0d8275b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 3-[(1S,4aS,7S,7aR)-3-[(2R)-2-hydroxy-3-methylbutanoyl]-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-hydroxy-5-methylchromen-2-one |
| SMILES (Canonical) | CC1CCC2C1C(OC(=C2C)C(=O)C(C(C)C)O)C3=C(C4=C(C=CC=C4OC3=O)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@@H]1[C@H](OC(=C2C)C(=O)[C@@H](C(C)C)O)C3=C(C4=C(C=CC=C4OC3=O)C)O |
| InChI | InChI=1S/C25H30O6/c1-11(2)20(26)22(28)23-14(5)15-10-9-13(4)17(15)24(31-23)19-21(27)18-12(3)7-6-8-16(18)30-25(19)29/h6-8,11,13,15,17,20,24,26-27H,9-10H2,1-5H3/t13-,15+,17+,20+,24-/m0/s1 |
| InChI Key | DGKDRSQFWYQETD-QWLDHPCISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O6 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,4aS,7S,7aR)-3-[(2R)-2-hydroxy-3-methylbutanoyl]-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-hydroxy-5-methylchromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2ad29c50-85f7-11ee-b54b-f3cf96cccac0.jpg "2D Structure of 3-[(1S,4aS,7S,7aR)-3-[(2R)-2-hydroxy-3-methylbutanoyl]-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-hydroxy-5-methylchromen-2-one")
| 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 | 97.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.03% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.71% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.24% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.86% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.85% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.53% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.77% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.47% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.84% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.72% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.98% | 96.77% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.94% | 93.65% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.41% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.46% | 94.73% |
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.
| Aphyllocladus denticulatus |
| PubChem | 163193661 |
| LOTUS | LTS0142293 |
| wikiData | Q104978816 |