[4,12-Bis(2,3-dimethylbutanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
| Internal ID | 49fcf264-1d17-463c-b4e5-e1edd44efd19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | [4,12-bis(2,3-dimethylbutanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| SMILES (Canonical) | CC1CC2(C(C2(C)COC(=O)C3=CC=CC=C3)C4C=C(C(C5(C1(C4=O)C=C(C5OC(=O)C(C)C(C)C)C)O)O)CO)OC(=O)C(C)C(C)C |
| SMILES (Isomeric) | CC1CC2(C(C2(C)COC(=O)C3=CC=CC=C3)C4C=C(C(C5(C1(C4=O)C=C(C5OC(=O)C(C)C(C)C)C)O)O)CO)OC(=O)C(C)C(C)C |
| InChI | InChI=1S/C39H52O10/c1-20(2)24(7)33(43)48-32-22(5)16-37-23(6)17-38(49-34(44)25(8)21(3)4)29(28(31(37)42)15-27(18-40)30(41)39(32,37)46)36(38,9)19-47-35(45)26-13-11-10-12-14-26/h10-16,20-21,23-25,28-30,32,40-41,46H,17-19H2,1-9H3 |
| InChI Key | HADFPJZAMCBSPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H52O10 |
| Molecular Weight | 680.80 g/mol |
| Exact Mass | 680.35604785 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [4,12-Bis(2,3-dimethylbutanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3a900500-85fc-11ee-9349-ddf2c6a85343.jpg "2D Structure of [4,12-Bis(2,3-dimethylbutanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate")
| 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 | 98.16% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.77% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.23% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.58% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.22% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.26% | 96.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.67% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.75% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.71% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.43% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.22% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.37% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.01% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.11% | 94.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.49% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.47% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.91% | 97.50% |
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 esula |
| PubChem | 74326865 |
| LOTUS | LTS0110215 |
| wikiData | Q105024798 |