(1R)-4-[(1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
| Internal ID | 5083355d-6e26-41f4-90d7-008fd5673651 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1R)-4-[(1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C |
| SMILES (Isomeric) | CC1=C(C(C[C@@H](C1)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[C@H](CC2(C)C)O)C)/C)/C |
| InChI | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11-,17-13-,18-14-,23-21-,24-22+,29-15-,30-16-,31-19-,32-20-/t35-,36-/m1/s1 |
| InChI Key | JKQXZKUSFCKOGQ-XDWPESMJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O2 |
| Molecular Weight | 568.90 g/mol |
| Exact Mass | 568.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 10.90 |
| There are no found synonyms. |
![2D Structure of (1R)-4-[(1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/95c013d0-84d9-11ee-9ffe-998a22e107fb.jpg "2D Structure of (1R)-4-[(1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.19% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 87.76% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.84% | 94.75% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 85.95% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 84.60% | 91.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.19% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.87% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.14% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.04% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
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.
| Capsicum annuum |
| PubChem | 102008443 |
| LOTUS | LTS0078985 |
| wikiData | Q104391731 |