2-[(1S,4S,5R,6R,9S,10R,12R,14R)-6,7-bis(carboxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]acetic acid
| Internal ID | 0d91e80e-9872-4b55-9103-ccbea627b500 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | 2-[(1S,4S,5R,6R,9S,10R,12R,14R)-6,7-bis(carboxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]acetic acid |
| SMILES (Canonical) | CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4CC(=O)O)C)O)CC(=O)O)CC(=O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4CC(=O)O)C)O)CC(=O)O)CC(=O)O |
| InChI | InChI=1S/C25H32O8/c1-11-10-24-12(2)5-17-21(23(17,3)4)14(22(24)32)6-13(7-18(26)27)16(9-20(30)31)25(24,33)15(11)8-19(28)29/h6,10,12,14-17,21,33H,5,7-9H2,1-4H3,(H,26,27)(H,28,29)(H,30,31)/t12-,14+,15+,16-,17-,21+,24+,25-/m1/s1 |
| InChI Key | PYEOPUBSVAACES-CINZWWHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O8 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,4S,5R,6R,9S,10R,12R,14R)-6,7-bis(carboxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/27cd60a0-83c9-11ee-8fea-11201dbed83b.jpg "2D Structure of 2-[(1S,4S,5R,6R,9S,10R,12R,14R)-6,7-bis(carboxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]acetic 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.35% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.54% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.81% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.29% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.51% | 91.11% |
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.
| Euphorbia peplus |
| PubChem | 162817232 |
| LOTUS | LTS0094730 |
| wikiData | Q105216551 |