(23E)-Coumaroylhederagenin
| Internal ID | de1763be-e416-4ecb-acf4-05e5e5f5c6e5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)COC(=O)/C=C/C6=CC=C(C=C6)O)O |
| InChI | InChI=1S/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(41)36(4,29(35)15-18-38(30,37)6)24-45-32(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9+/t28-,29+,30+,31-,35-,36-,37+,38+,39-/m0/s1 |
| InChI Key | APFPLZLTXJYXMM-WWQZRTGHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H54O6 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 8.60 |
| CHEMBL508035 |
| (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.40% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.28% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.69% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.85% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.59% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.84% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.75% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.16% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.12% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.71% | 93.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.55% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.09% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.44% | 100.00% |
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.
| Ludwigia octovalvis |
| PubChem | 21599995 |
| LOTUS | LTS0159050 |
| wikiData | Q104916230 |