(5R,6S)-5,6-dihydroxy-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]cyclohex-2-en-1-one
| Internal ID | 8d54a6c7-3b04-40f4-851c-b5b451877ace |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (5R,6S)-5,6-dihydroxy-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]cyclohex-2-en-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(C(C2(C)C)O)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@H]([C@@H](C2(C)C)O)O)C)/C)/C |
| InChI | InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)35(41)25-26-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)36(42)37(43)38(44)40(34,9)10/h11-24,37-38,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t37-,38+/m1/s1 |
| InChI Key | LGXSSQZQYOIWOB-UKKAEOGLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H52O4 |
| Molecular Weight | 596.80 g/mol |
| Exact Mass | 596.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 9.90 |
| There are no found synonyms. |
![2D Structure of (5R,6S)-5,6-dihydroxy-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]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/7e4f85b0-853a-11ee-90fb-114c216ce912.jpg "2D Structure of (5R,6S)-5,6-dihydroxy-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]cyclohex-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.77% | 83.82% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 92.95% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.07% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.80% | 95.56% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 90.57% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.12% | 96.09% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 88.88% | 91.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.73% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.27% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.47% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.98% | 91.71% |
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 | 163036396 |
| LOTUS | LTS0024741 |
| wikiData | Q105151621 |