(3E,5S)-3-[(2E,4E,6E)-1-hydroxy-7-[(1S,6S)-6-[(1E,3E,5E,7E)-7-hydroxy-7-[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-2-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
| Internal ID | 01d98f22-958d-4c32-ae70-415efc6775c3 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | (3E,5S)-3-[(2E,4E,6E)-1-hydroxy-7-[(1S,6S)-6-[(1E,3E,5E,7E)-7-hydroxy-7-[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-2-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H34N2O8/c1-33-23(19-35)29(39)27(31(33)41)25(37)17-9-5-3-7-13-21-15-11-10-14-20(21)12-6-2-4-8-16-24(36)26-28(38)22(18-34)32-30(26)40/h2-9,11-13,15-17,20-23,34-37H,10,14,18-19H2,1H3,(H,32,40)/b4-2+,5-3+,12-6+,13-7+,16-8+,17-9+,26-24+,27-25+/t20-,21-,22+,23+/m1/s1 |
| InChI Key | VMPLYMUPAYZMTF-GRRAGATMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H34N2O8 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.23151605 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (3E,5S)-3-[(2E,4E,6E)-1-hydroxy-7-[(1S,6S)-6-[(1E,3E,5E,7E)-7-hydroxy-7-[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-2-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ccd34d90-838f-11ee-90e5-a9026e3b73f9.jpg "2D Structure of (3E,5S)-3-[(2E,4E,6E)-1-hydroxy-7-[(1S,6S)-6-[(1E,3E,5E,7E)-7-hydroxy-7-[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-2-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione")
| 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 | 97.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.02% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.80% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.79% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.00% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.27% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.01% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.82% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.65% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.41% | 97.64% |
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.
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| There are no matching plants. |
| PubChem | 163188743 |
| LOTUS | LTS0078761 |
| wikiData | Q104667618 |