[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
| Internal ID | 135739a5-2120-4c13-b274-41508fe794ee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+ |
| InChI Key | XACHQDDXHDTRLX-YSZSEHOFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C72H116O4 |
| Molecular Weight | 1045.70 g/mol |
| Exact Mass | 1044.88736218 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 26.70 |
| There are no found synonyms. |
![2D Structure of [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/aa987e20-8667-11ee-a459-55ab56b83d24.jpg "2D Structure of [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate")
| 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 | 98.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.75% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.23% | 89.63% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.53% | 91.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.58% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.70% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.02% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.60% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.46% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.07% | 86.33% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 87.77% | 95.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.03% | 85.94% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.32% | 92.94% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.20% | 91.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.93% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.46% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.24% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.05% | 97.21% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.51% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.42% | 92.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.32% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.16% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.10% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.06% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.86% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.19% | 97.25% |
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 |
| PubChem | 162990998 |
| LOTUS | LTS0099075 |
| wikiData | Q105145679 |