(2R)-4-[(1R,2S,6S,8aS)-1,3,6-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-2-(hydroxymethyl)-1-methyl-2H-pyrrol-3-one
| Internal ID | 739875f0-b7c5-4f68-94bb-388cfd19d092 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (2R)-4-[(1R,2S,6S,8aS)-1,3,6-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-2-(hydroxymethyl)-1-methyl-2H-pyrrol-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27,30H,10-12,14H2,1-5H3/b7-6+,9-8+/t15-,17?,18-,19-,20+,25-/m0/s1 |
| InChI Key | YMIQGKRGQLZZBA-DRGBUEIOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H35NO4 |
| Molecular Weight | 413.50 g/mol |
| Exact Mass | 413.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (2R)-4-[(1R,2S,6S,8aS)-1,3,6-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-2-(hydroxymethyl)-1-methyl-2H-pyrrol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/b86d4790-86c2-11ee-9fc8-7124cf314719.jpg "2D Structure of (2R)-4-[(1R,2S,6S,8aS)-1,3,6-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-2-(hydroxymethyl)-1-methyl-2H-pyrrol-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.13% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.70% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.99% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.84% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.66% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.39% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.98% | 85.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.55% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.33% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.02% | 90.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.96% | 90.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.37% | 94.75% |
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.
| There are no matching plants. |
| PubChem | 6451133 |
| LOTUS | LTS0192649 |
| wikiData | Q105350556 |