[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] butanoate
| Internal ID | c9eb3c74-c81e-4fd6-9331-72ed3bb056e9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] butanoate |
| SMILES (Canonical) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)C)OC(=O)C=CC5=CC=CC=C5)O)OC6C(C(C(C(O6)C)O)O)O)OC(=O)CCC)C)OC7C(C(C(OC7O1)C)O)O)O |
| SMILES (Isomeric) | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C(C)C)OC(=O)/C=C/C5=CC=CC=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)OC(=O)CCC)C)O[C@@H]7[C@H]([C@H]([C@H](O[C@H]7O1)C)O)O)O |
| InChI | InChI=1S/C63H98O25/c1-10-12-19-27-39-28-22-16-14-13-15-17-23-29-41(65)81-54-49(73)61(87-55-46(70)44(68)34(6)76-62(55)80-39)78-36(8)51(54)86-63-57(83-40(64)24-11-2)56(88-59-47(71)45(69)43(67)33(5)75-59)52(37(9)79-63)85-60-48(72)53(50(35(7)77-60)84-58(74)32(3)4)82-42(66)31-30-38-25-20-18-21-26-38/h18,20-21,25-26,30-37,39,43-57,59-63,67-73H,10-17,19,22-24,27-29H2,1-9H3/b31-30+/t33-,34+,35-,36-,37-,39-,43-,44-,45+,46-,47+,48+,49+,50-,51-,52-,53-,54-,55+,56+,57+,59-,60-,61-,62-,63-/m0/s1 |
| InChI Key | TURCAIOTFPXWTQ-URVRKPGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C63H98O25 |
| Molecular Weight | 1255.40 g/mol |
| Exact Mass | 1254.63971861 g/mol |
| Topological Polar Surface Area (TPSA) | 339.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d2aae240-8578-11ee-ab2f-dd33533aaaac.jpg "2D Structure of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] butanoate")
| 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 | 99.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.26% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.55% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.45% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.98% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.82% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.04% | 96.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.61% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.28% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.26% | 93.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.97% | 97.36% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.22% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.28% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.98% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.71% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.27% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.59% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.15% | 92.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.70% | 96.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.37% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.17% | 96.37% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.64% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.44% | 93.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.20% | 85.94% |
| CHEMBL5028 | O14672 | ADAM10 | 82.12% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.24% | 90.71% |
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.
To see more specific details click the taxa you are interested in.
| Ipomoea batatas |
| PubChem | 24862041 |
| LOTUS | LTS0095839 |
| wikiData | Q105264959 |