(2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 8c75a7e1-a7f2-4adf-b198-db6436433da2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)C)C(C)(C)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H](/C=C/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)/C)C(C)(C)O)O)O)O |
| InChI | InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38+,40-,41-,42+,43-,44-/m0/s1 |
| InChI Key | MUCOHWBULSBLLZ-WGTZRSILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H66O7 |
| Molecular Weight | 731.00 g/mol |
| Exact Mass | 730.48085444 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 9.60 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/22189b50-8650-11ee-b5f1-3720609a76f4.jpg "2D Structure of (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 | 97.88% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.21% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.80% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.97% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.70% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.63% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.24% | 93.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.34% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.33% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.45% | 92.94% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.65% | 91.67% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.30% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 84.41% | 95.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.37% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.98% | 97.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.73% | 97.47% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.98% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.53% | 97.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.19% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.97% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.71% | 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.
| Garcinia mangostana |
| Garcinia merguensis |
| Morus insignis |
| PubChem | 162905296 |
| LOTUS | LTS0231241 |
| wikiData | Q105370566 |