(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-yl]oxyoxane-3,4,5-triol
| Internal ID | a4fc7c58-a06f-44e2-be20-4b40a7c4e61c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)C |
| InChI | InChI=1S/C46H66O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-21,23-31,41-45,47-50H,13,22,32-33H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1 |
| InChI Key | QSAWSYZDZFHUNP-YPULEXTCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H66O6 |
| Molecular Weight | 715.00 g/mol |
| Exact Mass | 714.48593982 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 12.60 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e21bc310-85ad-11ee-85f8-7b21bf66a3d9.jpg "2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-yl]oxyoxane-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 | 95.44% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.63% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.26% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.51% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.97% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.92% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.93% | 92.08% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.29% | 86.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.79% | 96.61% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.02% | 97.47% |
| CHEMBL3589 | P55263 | Adenosine kinase | 80.78% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.45% | 86.33% |
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 | 163008921 |
| LOTUS | LTS0214929 |
| wikiData | Q105226833 |