2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
| Internal ID | 358e6811-07f2-401c-876a-cb4415f95bc2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)C)C |
| InChI | InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13?,19-14+,25-23?,26-24+,30-16?,31-17+,32-20?,33-21+ |
| InChI Key | QXNWZXMBUKUYMD-ITUXNECMSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C40H54O |
| Molecular Weight | 550.90 g/mol |
| Exact Mass | 550.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 12.50 |
| There are no found synonyms. |
![2D Structure of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/1abd9ce0-863b-11ee-9fe9-e55bdf948e02.jpg "2D Structure of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.48% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.44% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.83% | 94.75% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 94.06% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 93.43% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 92.34% | 91.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.00% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.83% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.20% | 93.99% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.10% | 89.63% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.82% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.79% | 100.00% |
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 | 152743354 |
| LOTUS | LTS0114151 |
| wikiData | Q105229741 |