[(1S,3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentyl] tetradecanoate
| Internal ID | 6cc3bd9e-4147-439d-bd65-c825991930d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | [(1S,3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentyl] tetradecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCC(=O)OC1CC(C(C1)(C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)(C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@](C(C1)(C)C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C |
| InChI | InChI=1S/C54H82O4/c1-12-13-14-15-16-17-18-19-20-21-22-33-51(57)58-48-40-53(9,10)54(11,41-48)50(56)37-35-45(5)32-26-30-43(3)28-24-23-27-42(2)29-25-31-44(4)34-36-49-46(6)38-47(55)39-52(49,7)8/h23-32,34-37,47-48,55H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,36-34+,37-35+,42-27+,43-28+,44-31+,45-32+/t47-,48+,54+/m1/s1 |
| InChI Key | PEOPPTOBOKZMQG-VRAQKVFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H82O4 |
| Molecular Weight | 795.20 g/mol |
| Exact Mass | 794.62131109 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 17.40 |
| There are no found synonyms. |
![2D Structure of [(1S,3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentyl] tetradecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/17bfa100-8564-11ee-b7ee-5d59e3742205.jpg "2D Structure of [(1S,3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentyl] 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 | 98.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.88% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.91% | 91.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.46% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.37% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.71% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.58% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.13% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.86% | 98.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.23% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.47% | 96.47% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.17% | 92.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.01% | 92.97% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.14% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.09% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.99% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.23% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.61% | 85.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.40% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.36% | 97.50% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 81.18% | 95.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.72% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.39% | 94.75% |
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.
| Capsicum annuum |
| PubChem | 10259719 |
| LOTUS | LTS0023300 |
| wikiData | Q104392475 |