3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-hydroxy-5-methylchromen-2-one
| Internal ID | a4f85353-da2a-40fe-815c-b8504f3cf25f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-hydroxy-5-methylchromen-2-one |
| SMILES (Canonical) | CC1CCC2C1C(OC(=C2C)C(=O)CC(C)C)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)CC(C)C)C3=C(C4=C(C=CC=C4OC3=O)C)O |
| InChI | InChI=1S/C25H30O5/c1-12(2)11-17(26)23-15(5)16-10-9-14(4)19(16)24(30-23)21-22(27)20-13(3)7-6-8-18(20)29-25(21)28/h6-8,12,14,16,19,24,27H,9-11H2,1-5H3/t14-,16+,19+,24+/m0/s1 |
| InChI Key | UWXRCMAVCNSARG-QVUVVFHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O5 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-hydroxy-5-methylchromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/61628df0-86a2-11ee-8fb5-9102c09fd294.jpg "2D Structure of 3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-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 | 98.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.24% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.48% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.78% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.63% | 94.80% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.45% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.44% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.89% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.38% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.70% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.45% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.00% | 99.15% |
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.
| Plazia daphnoides |
| PubChem | 163187108 |
| LOTUS | LTS0112829 |
| wikiData | Q105280608 |