[4-(2,3-Dimethylbutanoyloxy)-12-dodecanoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl tetradecanoate
| Internal ID | 76787552-798a-4d1e-8c2a-e8826c548a16 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | [4-(2,3-dimethylbutanoyloxy)-12-dodecanoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl tetradecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCC(=O)OCC1=CC2C3C(C3(CC(C4(C2=O)C=C(C(C4(C1O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC)(C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)OCC1=CC2C3C(C3(CC(C4(C2=O)C=C(C(C4(C1O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC)(C)C |
| InChI | InChI=1S/C52H86O9/c1-10-12-14-16-18-20-21-23-24-26-28-30-42(53)59-35-40-32-41-44-49(8,9)51(44,61-43(54)31-29-27-25-22-19-17-15-13-11-2)34-38(6)50(46(41)56)33-37(5)47(52(50,58)45(40)55)60-48(57)39(7)36(3)4/h32-33,36,38-39,41,44-45,47,55,58H,10-31,34-35H2,1-9H3 |
| InChI Key | DDZZSRVNFAUUJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H86O9 |
| Molecular Weight | 855.20 g/mol |
| Exact Mass | 854.62718432 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 13.40 |
| There are no found synonyms. |
![2D Structure of [4-(2,3-Dimethylbutanoyloxy)-12-dodecanoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl tetradecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2ce36ab0-8595-11ee-b445-67c6ce2c03fb.jpg "2D Structure of [4-(2,3-Dimethylbutanoyloxy)-12-dodecanoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl tetradecanoate")
| 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 | 99.50% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.30% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 98.25% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.88% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.10% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.04% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.67% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.03% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.86% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.60% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.73% | 85.94% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.70% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.50% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.99% | 86.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.96% | 93.67% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.93% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.42% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.80% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.01% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.83% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.98% | 90.08% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.57% | 97.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.24% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.15% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.63% | 82.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.37% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.62% | 91.19% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.33% | 96.00% |
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.
| Euphorbia cornigera |
| PubChem | 75297945 |
| LOTUS | LTS0079259 |
| wikiData | Q104977014 |