[4,5-Dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(2-methylpropanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate
| Internal ID | c6885a87-8f77-48e1-839f-5977e62bce73 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [4,5-dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(2-methylpropanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)C)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(=CC)C)O)O |
| SMILES (Isomeric) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)C)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(=CC)C)O)O |
| InChI | InChI=1S/C49H82O21/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)66-45(59)25(5)10-2)28(8)62-49(43(42)67-44(58)24(3)4)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/h10,24,26-30,32-43,46-50,52-57H,9,11-23H2,1-8H3 |
| InChI Key | BXWJTRUQVRDJIH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H82O21 |
| Molecular Weight | 1007.20 g/mol |
| Exact Mass | 1006.53485962 g/mol |
| Topological Polar Surface Area (TPSA) | 294.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(2-methylpropanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a5c23c20-83a7-11ee-8d08-49d81bfbd996.jpg "2D Structure of [4,5-Dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(2-methylpropanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate")
| 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 | 98.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.44% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.34% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.19% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.19% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.48% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.22% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.95% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.03% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.82% | 94.73% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.48% | 93.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.19% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.43% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.94% | 92.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.90% | 83.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.50% | 97.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.31% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.30% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.10% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.50% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.39% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.76% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.60% | 97.79% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.53% | 90.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.28% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.63% | 96.61% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.62% | 97.36% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.34% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.99% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.69% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.61% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.59% | 96.37% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.28% | 95.64% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.24% | 96.90% |
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.
| Convolvulus scammonia |
| PubChem | 162891945 |
| LOTUS | LTS0199220 |
| wikiData | Q104948607 |