[5-[4-Hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate
| Internal ID | 1c3dc16d-0169-4a99-b36c-c03f0dddeadd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [5-[4-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate |
| SMILES (Canonical) | CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)O)OC(=O)C=CC6=CC=CC=C6)OC7C(C(C(C(O7)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)O)OC(=O)C=CC6=CC=CC=C6)OC7C(C(C(C(O7)C)O)O)O |
| InChI | InChI=1S/C69H110O25/c1-10-12-14-15-17-21-29-35-47(71)89-63-62(94-65-53(77)51(75)49(73)39(5)81-65)58(92-68-61(88-48(72)37-36-44-30-25-23-26-31-44)54(78)56(41(7)84-68)90-64(80)38(3)4)43(9)85-69(63)91-57-42(8)83-66-55(79)59(57)87-46(70)34-28-22-19-16-18-20-27-33-45(32-24-13-11-2)86-67-60(93-66)52(76)50(74)40(6)82-67/h23,25-26,30-31,36-43,45,49-63,65-69,73-79H,10-22,24,27-29,32-35H2,1-9H3 |
| InChI Key | CNKPNDZCSAWLFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C69H110O25 |
| Molecular Weight | 1339.60 g/mol |
| Exact Mass | 1338.73361899 g/mol |
| Topological Polar Surface Area (TPSA) | 339.00 Ų |
| XlogP | 9.50 |
| There are no found synonyms. |
![2D Structure of [5-[4-Hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c7fcde80-8582-11ee-aa25-53018f57f952.jpg "2D Structure of [5-[4-Hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate")
| 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 | 99.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.18% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.14% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.70% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.58% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.09% | 96.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.88% | 83.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.54% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.50% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.47% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.32% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.98% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.56% | 97.36% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.91% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.00% | 94.73% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.78% | 92.97% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.80% | 96.25% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.60% | 91.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.59% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.94% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.20% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.78% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.02% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.63% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.58% | 93.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.49% | 96.37% |
| CHEMBL5028 | O14672 | ADAM10 | 82.12% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.16% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.43% | 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 pes-caprae |
| PubChem | 163103691 |
| LOTUS | LTS0210905 |
| wikiData | Q104965934 |