8-[(4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]octanoic acid
| Internal ID | be489b7c-0532-4c7d-bfb2-bab3a78b7251 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | 8-[(4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]octanoic acid |
| SMILES (Canonical) | CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CCCCCCCC(=O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4O)C)O)O)CCCCCCCC(=O)O |
| InChI | InChI=1S/C27H40O6/c1-15-14-26-16(2)12-19-21(25(19,3)4)18(24(26)32)13-17(23(31)27(26,33)22(15)30)10-8-6-5-7-9-11-20(28)29/h13-14,16,18-19,21-23,30-31,33H,5-12H2,1-4H3,(H,28,29)/t16-,18+,19-,21+,22+,23-,26?,27-/m1/s1 |
| InChI Key | RLRYPFZIWXJLKS-VTTQBEPZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O6 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 8-[(4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]octanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/46d335d0-856b-11ee-864d-dd5c582243be.jpg "2D Structure of 8-[(4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]octanoic 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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 99.05% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.42% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.22% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.30% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.81% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.93% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.37% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.24% | 89.63% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 86.68% | 97.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.80% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.48% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.42% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.07% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.43% | 92.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.39% | 96.25% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.25% | 98.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.72% | 86.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.71% | 96.90% |
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 | 163162433 |
| LOTUS | LTS0132439 |
| wikiData | Q105240478 |