[30-[3,4-Dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate
| Internal ID | 9a76b97e-4004-4e0d-ad58-164db7608e31 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [30-[3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)O)O |
| SMILES (Isomeric) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)O)O |
| InChI | InChI=1S/C49H84O21/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-31(51)65-42-39(68-46-37(57)36(56)38(27(7)61-46)66-44(58)24(3)4)28(8)62-49(43(42)67-45(59)25(5)10-2)70-41-35(55)33(53)30(23-50)64-48(41)69-40-34(54)32(52)26(6)60-47(40)63-29/h24-30,32-43,46-50,52-57H,9-23H2,1-8H3 |
| InChI Key | PQNGYHZFXPTARB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H84O21 |
| Molecular Weight | 1009.20 g/mol |
| Exact Mass | 1008.55050968 g/mol |
| Topological Polar Surface Area (TPSA) | 294.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [30-[3,4-Dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4147c630-859d-11ee-8c15-17335d48ddce.jpg "2D Structure of [30-[3,4-Dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate")
| 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 | 99.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.85% | 93.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.41% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.26% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.74% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.38% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.00% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.98% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.43% | 96.61% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.28% | 90.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.48% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.19% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.57% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.46% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.01% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.96% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.36% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.72% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.29% | 96.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.22% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.04% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.00% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.66% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.45% | 97.36% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.42% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.00% | 83.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.45% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.84% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.35% | 92.88% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.32% | 97.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.04% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.19% | 95.83% |
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 stans |
| PubChem | 72789322 |
| LOTUS | LTS0160764 |
| wikiData | Q105213296 |