[(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
| Internal ID | 74470cb8-e135-4457-b1f0-d6fb04ba346b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)OC(=O)C=CC2=CC=CC=C2)OC3C(OC(C(C3OC(=O)C(C)CC)O)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)CO)O)O)CCCCC)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3OC(=O)[C@@H](C)CC)O)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4O)OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@@H]([C@H](O6)CO)O)O)CCCCC)C)C)C |
| InChI | InChI=1S/C66H106O22/c1-8-11-13-14-15-16-19-22-29-35-47(68)82-55-41(5)78-64(60(52(55)73)84-49(70)38-37-44-31-26-24-27-32-44)87-57-43(7)77-63(54(75)58(57)85-62(76)40(4)10-3)86-56-42(6)79-65-61(53(56)74)83-48(69)36-30-23-20-17-18-21-28-34-45(33-25-12-9-2)80-66-59(88-65)51(72)50(71)46(39-67)81-66/h24,26-27,31-32,37-38,40-43,45-46,50-61,63-67,71-75H,8-23,25,28-30,33-36,39H2,1-7H3/b38-37+/t40-,41-,42-,43-,45-,46+,50+,51-,52+,53+,54+,55-,56-,57-,58-,59+,60+,61+,63-,64-,65-,66+/m0/s1 |
| InChI Key | BSBHGLZXHXVIIA-CXRSSMJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C66H106O22 |
| Molecular Weight | 1251.50 g/mol |
| Exact Mass | 1250.71757500 g/mol |
| Topological Polar Surface Area (TPSA) | 300.00 Ų |
| XlogP | 11.50 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/22741f20-85d9-11ee-b94d-cdcce2ad2b95.jpg "2D Structure of [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.10% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.69% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.26% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.93% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.60% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.63% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.80% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.48% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.30% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.08% | 83.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.33% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.27% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.90% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.89% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.25% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.93% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.52% | 94.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.04% | 92.97% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.65% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.61% | 96.37% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.14% | 85.94% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.94% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.50% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.86% | 96.25% |
| CHEMBL5028 | O14672 | ADAM10 | 81.70% | 97.50% |
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 | 42605229 |
| LOTUS | LTS0140000 |
| wikiData | Q104945146 |