3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbut-2-enoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-hydroxy-5-methylchromen-2-one
| Internal ID | 2cc58ea9-ec32-40ec-8f39-357079316683 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbut-2-enoyl)-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)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=C(C)C)C3=C(C4=C(C=CC=C4OC3=O)C)O |
| InChI | InChI=1S/C25H28O5/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/h6-8,11,14,16,19,24,27H,9-10H2,1-5H3/t14-,16+,19+,24+/m0/s1 |
| InChI Key | WZBBLMJBIYASSL-QVUVVFHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O5 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbut-2-enoyl)-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/a20e42c0-8623-11ee-ab19-9da377ea9a78.jpg "2D Structure of 3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbut-2-enoyl)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.76% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.84% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.91% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.19% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.55% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.65% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.71% | 95.89% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.59% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.24% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.30% | 94.45% |
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 |
| Gypothamnium pinifolium |
| PubChem | 163021284 |
| LOTUS | LTS0206428 |
| wikiData | Q105322928 |