(3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid
| Internal ID | 5a6f9038-1114-48c3-86b4-f7ebc1d421f0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H59NO4/c1-26-11-9-13-32-37(26,5)19-15-28(3)39(32,7)21-17-30(23-35(43)44)25-41-34(42)24-31(36(41)45)18-22-40(8)29(4)16-20-38(6)27(2)12-10-14-33(38)40/h11-12,18,25,28-29,32-33H,9-10,13-17,19-24H2,1-8H3,(H,43,44)/b30-25+,31-18+/t28-,29-,32+,33+,37+,38+,39+,40+/m1/s1 |
| InChI Key | OKTXPPUMIKARMT-MHEWGIJWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H59NO4 |
| Molecular Weight | 617.90 g/mol |
| Exact Mass | 617.44440936 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 9.80 |
| There are no found synonyms. |
![2D Structure of (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0dfc7520-864c-11ee-a57d-f1788a059ba5.jpg "2D Structure of (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid")
| 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 | 96.01% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.34% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.48% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.31% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.45% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.33% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.91% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.73% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.70% | 86.33% |
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 | 162928789 |
| LOTUS | LTS0072252 |
| wikiData | Q105193761 |