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-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one
| Internal ID | e331b3a3-bc2f-46a3-9b90-40db9baa1a03 |
| 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-trimethyl-3-oxocyclohexen-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=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(CCC1=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/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,27,42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ |
| InChI Key | VBHQMCFBEAFHFY-ROKXECAJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H50O3 |
| Molecular Weight | 578.80 g/mol |
| Exact Mass | 578.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 11.40 |
| 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-trimethyl-3-oxocyclohexen-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/bbcef290-8578-11ee-8249-bbf6b08ed4e6.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-trimethyl-3-oxocyclohexen-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.15% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.96% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 90.58% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.14% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.89% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.07% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.14% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.78% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.40% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.93% | 93.03% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.86% | 85.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.65% | 80.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.68% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.08% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.98% | 95.50% |
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 | 20055186 |
| LOTUS | LTS0086066 |
| wikiData | Q105283243 |