(1R,2S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,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]-1,3,3-trimethylcyclohexane-1,2-diol
| Internal ID | e9dbab0a-12bc-442f-860c-39ebf0cd45dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1R,2S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,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]-1,3,3-trimethylcyclohexane-1,2-diol |
| 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(CCCC2(C)O)(C)C)O)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/[C@]2([C@](CCCC2(C)C)(C)O)O)/C)/C |
| InChI | InChI=1S/C40H58O3/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40(43)38(8,9)25-15-26-39(40,10)42/h11-14,16-24,27,35,41-43H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t35-,39-,40+/m1/s1 |
| InChI Key | BWLXXKZUWYZFGI-HGTNRAFMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H58O3 |
| Molecular Weight | 586.90 g/mol |
| Exact Mass | 586.43859571 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 10.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,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]-1,3,3-trimethylcyclohexane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/29d54dc0-8689-11ee-b94a-0be16c858571.jpg "2D Structure of (1R,2S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,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]-1,3,3-trimethylcyclohexane-1,2-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.86% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.48% | 91.71% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 88.02% | 91.67% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 87.76% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 87.48% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.16% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.85% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.83% | 92.97% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.63% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.26% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.84% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.53% | 95.50% |
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.
| Ipomoea batatas |
| PubChem | 102321466 |
| LOTUS | LTS0158136 |
| wikiData | Q104947373 |