[(1S,4S,5S,6R,9R,10R,11R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
| Internal ID | 51e0b24a-d158-48ec-ac53-994dd5c32a4d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | [(1S,4S,5S,6R,9R,10R,11R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| SMILES (Canonical) | CC1CC2C(C2(C)COC(=O)C3=CC=CC=C3)C4C=C(C(C5(C1(C4=O)C=C(C5OC(=O)C6=CC=CC=C6)C)O)O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@@H]([C@]2(C)COC(=O)C3=CC=CC=C3)[C@H]4C=C([C@H]([C@]5([C@@]1(C4=O)C=C([C@@H]5OC(=O)C6=CC=CC=C6)C)O)O)C |
| InChI | InChI=1S/C34H36O7/c1-19-15-24-26-25(32(26,4)18-40-30(37)22-11-7-5-8-12-22)16-21(3)33(28(24)36)17-20(2)29(34(33,39)27(19)35)41-31(38)23-13-9-6-10-14-23/h5-15,17,21,24-27,29,35,39H,16,18H2,1-4H3/t21-,24-,25-,26+,27-,29+,32-,33+,34+/m1/s1 |
| InChI Key | RTKRAQUFZMFZSV-QAUZXPPZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H36O7 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,5S,6R,9R,10R,11R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,7,11,14-tetramethyl-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/cda07d10-83f5-11ee-a34a-a1aadfa782de.jpg "2D Structure of [(1S,4S,5S,6R,9R,10R,11R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,7,11,14-tetramethyl-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.23% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.99% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.58% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.37% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.34% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.03% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.94% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.61% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.85% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.33% | 94.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.97% | 96.47% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.61% | 83.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.00% | 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 portulacoides |
| PubChem | 163189242 |
| LOTUS | LTS0192935 |
| wikiData | Q105245195 |