(6R)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
| Internal ID | 9f852829-5a0d-4f25-9bfa-330741bfa99e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6R)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=C(C(CC(C1=O)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(C[C@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C(=O)[C@@H](CC2(C)C)O)C)/C)/C |
| InChI | InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m1/s1 |
| InChI Key | BZQRJBLJDFPOBX-AYUKZDAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H50O4 |
| Molecular Weight | 594.80 g/mol |
| Exact Mass | 594.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 10.00 |
| There are no found synonyms. |
![2D Structure of (6R)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/bc61e2b0-8660-11ee-b4df-55b0e26ac91a.jpg "2D Structure of (6R)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-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 | 95.29% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.72% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.93% | 96.09% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 89.67% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.94% | 90.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.00% | 97.47% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 87.12% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.90% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.79% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.72% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.61% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.20% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.27% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.24% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.45% | 99.23% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 80.94% | 91.67% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.35% | 96.43% |
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 | 162888731 |
| LOTUS | LTS0072734 |
| wikiData | Q104950639 |