(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol
| Internal ID | 8aac68f6-eee8-47de-a642-55d11c202508 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H58O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,24,26,36,41H,15,22-23,25,27-29H2,1-10H3/b12-11+,18-13+,19-14+,26-24+,30-16+,31-17+,32-20-,33-21+/t36-/m1/s1 |
| InChI Key | IVPWRMHMUUULLX-GIZDCJCRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H58O |
| Molecular Weight | 554.90 g/mol |
| Exact Mass | 554.448766469 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 12.20 |
| There are no found synonyms. |
![2D Structure of (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/8c663a60-8619-11ee-86d5-a19022ddaec7.jpg "2D Structure of (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol")
| 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 | 97.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.05% | 83.82% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.81% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.93% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.46% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.29% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.21% | 95.89% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.60% | 95.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.50% | 91.71% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.89% | 91.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.31% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.27% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.72% | 96.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.19% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.49% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.36% | 90.17% |
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 | 102261952 |
| LOTUS | LTS0076228 |
| wikiData | Q105121214 |