(6R)-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]cyclohex-2-en-1-one
| Internal ID | 21712b8b-6dbc-4bf0-979e-504cf35ffc3e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (6R)-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]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)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@@H](CC2(C)C)O)C)/C)/C |
| InChI | InChI=1S/C40H54O2/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/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-/m1/s1 |
| InChI Key | DFNMSBYEEKBETA-MMVMYLSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O2 |
| Molecular Weight | 566.90 g/mol |
| Exact Mass | 566.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 11.90 |
| There are no found synonyms. |
![2D Structure of (6R)-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]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/fef5f0b0-85c9-11ee-b857-e7c3ea32015f.jpg "2D Structure of (6R)-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]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.51% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 93.51% | 95.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 93.36% | 91.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.97% | 95.50% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 91.12% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.12% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.62% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.47% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.37% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.15% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.78% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.64% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.39% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.51% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.61% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.85% | 99.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.41% | 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.
| Adonis annua |
| PubChem | 102309794 |
| LOTUS | LTS0036313 |
| wikiData | Q104978016 |