(E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
| Internal ID | 4edf0b66-0180-4c57-bb86-debbbcd887c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C(C2C1(C(=CCC2)C)C)(C)CCC(=CC(=O)O)C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1C[C@H]([C@]([C@@H]2[C@@]1(C(=CCC2)C)C)(C)CC/C(=C/C(=O)O)/C)C |
| InChI | InChI=1S/C25H38O4/c1-8-17(3)23(28)29-21-15-19(5)24(6,13-12-16(2)14-22(26)27)20-11-9-10-18(4)25(20,21)7/h8,10,14,19-21H,9,11-13,15H2,1-7H3,(H,26,27)/b16-14+,17-8+/t19-,20-,21-,24+,25+/m1/s1 |
| InChI Key | XEAOZVIWAIPENF-SRUJYNSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/74968740-87d1-11ee-a547-950c3e269de3.jpg "2D Structure of (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.70% | 97.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.19% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.76% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.35% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.07% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.29% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.89% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.17% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.96% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.62% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.45% | 91.07% |
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.
| Solidago altissima |
| Solidago canadensis |
| PubChem | 163100244 |
| LOTUS | LTS0221950 |
| wikiData | Q105326204 |