3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
| Internal ID | 43cbb6c2-6654-465a-b3bc-e1e3e3ebc492 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H64O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-27-38-37(6)39(48)28-30-45(38,7)8)19-13-21-34(3)22-14-23-35(4)25-16-29-46(9,10)53-44-43(51)42(50)41(49)40(31-47)52-44/h11-27,40-44,47,49-51H,28-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t40-,41-,42+,43-,44+/m1/s1 |
| InChI Key | ALUKCTZWAURVJZ-MYECRAIPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C46H64O7 |
| Molecular Weight | 729.00 g/mol |
| Exact Mass | 728.46520438 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 10.50 |
| There are no found synonyms. |
![2D Structure of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/f4596630-84a5-11ee-9290-4b009696ed7b.jpg "2D Structure of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-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 | 98.48% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.87% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.40% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.29% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.82% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.17% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.10% | 95.56% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.56% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.92% | 98.95% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 89.01% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.21% | 91.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.75% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.68% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.31% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.28% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.11% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.85% | 96.77% |
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 | 162916572 |
| LOTUS | LTS0095280 |
| wikiData | Q104914367 |