6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one
| Internal ID | 5ab33f3c-0601-4ddb-b0b6-8dda8a6211d1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-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)C(=CC2(C)C)O)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(=CC2(C)C)O)C)/C)/C |
| InChI | InChI=1S/C40H52O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,28,41H,15,22,27H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+ |
| InChI Key | RGAZJYSRPZSBTF-GVVOHZSFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H52O2 |
| Molecular Weight | 564.80 g/mol |
| Exact Mass | 564.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 12.50 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/961b2c80-86fe-11ee-8b7b-2bff9dc553a5.jpg "2D Structure of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.97% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.52% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.23% | 95.56% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 92.71% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 92.43% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.74% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.84% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.77% | 91.71% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 88.65% | 91.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.35% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.23% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.60% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.03% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.51% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.31% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.36% | 93.03% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.89% | 80.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 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.
| Adonis annua |
| PubChem | 87459865 |
| LOTUS | LTS0160493 |
| wikiData | Q105235751 |