(1S,3R,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-7-oxabicyclo[2.2.1]heptan-2-one
| Internal ID | 3366ca51-390b-4c3a-b173-9a132aa76e60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1S,3R,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-7-oxabicyclo[2.2.1]heptan-2-one |
| SMILES (Canonical) | CC1C(=O)C2CC(C1(O2)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC3C(=CC(CC3(C)C)O)C)C)C)(C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)[C@@H]2CC([C@]1(O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]3C(=C[C@@H](CC3(C)C)O)C)/C)/C)(C)C |
| InChI | InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-22-35-32(5)25-34(41)26-38(35,7)8)15-11-12-16-29(2)18-14-20-31(4)23-24-40-33(6)37(42)36(43-40)27-39(40,9)10/h11-25,33-36,41H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,28-15+,29-16+,30-19+,31-20+/t33-,34-,35-,36-,40-/m0/s1 |
| InChI Key | LXOSCHGJFLZVOK-QLDIAICVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H54O3 |
| Molecular Weight | 582.90 g/mol |
| Exact Mass | 582.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 10.80 |
| There are no found synonyms. |
![2D Structure of (1S,3R,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-7-oxabicyclo[2.2.1]heptan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9853a2c0-874f-11ee-968e-85a384eac2d0.jpg "2D Structure of (1S,3R,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-7-oxabicyclo[2.2.1]heptan-2-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 |
|---|---|---|---|---|
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.71% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.02% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.19% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.83% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.63% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.47% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.07% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.88% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.79% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.19% | 90.24% |
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 | 101423918 |
| LOTUS | LTS0211285 |
| wikiData | Q105158984 |