(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
| Internal ID | 9acb1b67-dd15-4363-ab8f-d5012b4f3b5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H50O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-21,23-25,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,29-15+,30-16+,31-19+,32-20+/t38-/m1/s1 |
| InChI Key | SIBBLZCWSMCOKD-YMGIVJASSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H50O |
| Molecular Weight | 546.80 g/mol |
| Exact Mass | 546.386166214 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-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2440d0c0-857d-11ee-803e-9386ca3c6932.jpg "2D Structure of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]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 | 96.71% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.22% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.24% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.79% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.22% | 90.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.41% | 92.97% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.47% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.35% | 96.25% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 85.96% | 95.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.89% | 97.47% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 85.66% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.64% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.47% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.30% | 90.24% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.93% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.62% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.31% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.30% | 92.94% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.79% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163024528 |
| LOTUS | LTS0125838 |
| wikiData | Q105253579 |