4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one
| Internal ID | 4b99e80e-db19-4fc0-abbd-6f5121cb46ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-23,25-27H,24,28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+ |
| InChI Key | KIXSFZIDWYQFEK-RIRRTMASSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C40H50O2 |
| Molecular Weight | 562.80 g/mol |
| Exact Mass | 562.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 10.60 |
| There are no found synonyms. |
![2D Structure of 4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/51331020-8584-11ee-9775-a3912a5d985b.jpg "2D Structure of 4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one")
| 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 | 98.26% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.41% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.08% | 98.95% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.99% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.00% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.63% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.30% | 85.30% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.11% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.29% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.25% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.72% | 90.00% |
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.
| There are no matching plants. |
| PubChem | 14991249 |
| LOTUS | LTS0204881 |
| wikiData | Q105141718 |