[(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-tetradecanoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] tetradecanoate
Internal ID | 4bc45b56-cfa5-47b8-9b3c-7be9b2d658dd |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
IUPAC Name | [(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-tetradecanoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] tetradecanoate |
SMILES (Canonical) | CCCCCCCCCCCCCC(=O)OC1CC(C2(C(C1)(O2)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)OC(=O)CCCCCCCCCCCCC)(C)C)C)C)(C)C |
SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)O[C@H]1CC([C@@]2(O[C@@]2(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)OC(=O)CCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C |
InChI | InChI=1S/C68H108O6/c1-13-15-17-19-21-23-25-27-29-31-33-45-61(69)71-59-51-63(7,8)67(65(11,53-59)73-67)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-68-64(9,10)52-60(54-66(68,12)74-68)72-62(70)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-50,59-60H,13-34,45-46,51-54H2,1-12H3/b36-35+,41-37+,42-38+,49-47+,50-48+,55-39+,56-40+,57-43+,58-44+/t59-,60-,65+,66+,67-,68-/m0/s1 |
InChI Key | NCFDJDBFEOAGAU-SSPSLKKNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C68H108O6 |
Molecular Weight | 1021.60 g/mol |
Exact Mass | 1020.81459116 g/mol |
Topological Polar Surface Area (TPSA) | 77.70 Ų |
XlogP | 23.40 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.03% | 89.63% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.86% | 96.09% |
CHEMBL299 | P17252 | Protein kinase C alpha | 97.66% | 98.03% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.96% | 99.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.59% | 91.11% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 95.12% | 97.79% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.62% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 90.90% | 98.95% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.61% | 96.95% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.41% | 95.50% |
CHEMBL3045 | P05771 | Protein kinase C beta | 85.94% | 97.63% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.87% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.60% | 97.25% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.41% | 91.19% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.11% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.98% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.03% | 94.45% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.98% | 89.34% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.68% | 85.94% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.50% | 97.09% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.03% | 91.71% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.98% | 92.86% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.34% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.18% | 99.23% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.80% | 96.47% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
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.
Solanum tuberosum |
PubChem | 13932675 |
LOTUS | LTS0089575 |
wikiData | Q105177160 |