6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
| Internal ID | e605f3de-d919-4488-b393-d2fe6649de76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(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(CC(C1)O)(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/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ |
| InChI Key | YECXHLPYMXGEBI-ROKXECAJSA-N |
| Popularity | 118 references in papers |
| Molecular Formula | C40H54O3 |
| Molecular Weight | 582.90 g/mol |
| Exact Mass | 582.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 10.60 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/a2b08e40-855e-11ee-95a8-b1c60598154c.jpg "2D Structure of 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.31% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.82% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.99% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.53% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 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.
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| There are no matching plants. |
| PubChem | 10303746 |
| LOTUS | LTS0075930 |
| wikiData | Q103815942 |