[3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate
| Internal ID | 84b0c077-ee7a-4c8a-b174-d71f846fe9e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | [3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)OC(=O)CCCCCCCCCCCCC)C)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)OC(=O)CCCCCCCCCCCCC)C)C)C)C |
| InChI | InChI=1S/C68H108O4/c1-13-15-17-19-21-23-25-27-29-31-33-45-65(69)71-61-51-59(7)63(67(9,10)53-61)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-64-60(8)52-62(54-68(64,11)12)72-66(70)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-51,61-63H,13-34,45-46,52-54H2,1-12H3 |
| InChI Key | ZTJVXDHNXWQBFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H108O4 |
| Molecular Weight | 989.60 g/mol |
| Exact Mass | 988.82476192 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 24.60 |
| There are no found synonyms. |
![2D Structure of [3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/81d32150-870f-11ee-80a5-15020f61c28f.jpg "2D Structure of [3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.89% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.41% | 91.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.40% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.32% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.57% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.55% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.13% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.51% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.23% | 92.94% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.11% | 85.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.96% | 97.21% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.94% | 85.30% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.98% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 83.64% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.00% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.01% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.48% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.08% | 91.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.04% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.29% | 99.23% |
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.
| Arnica montana |
| Solanum tuberosum |
| PubChem | 72774970 |
| LOTUS | LTS0124810 |
| wikiData | Q105382981 |