[30-[3,4-Dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)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 | c4cc4f78-1411-4cec-b0f8-e38f0923d677 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [30-[3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3 |
| InChI Key | DGRGOOVTCYVEDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H84O21 |
| Molecular Weight | 1021.20 g/mol |
| Exact Mass | 1020.55050968 g/mol |
| Topological Polar Surface Area (TPSA) | 294.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [30-[3,4-Dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)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/2023/11/059d7940-86dd-11ee-b6a7-a3f4a54acbe9.jpg "2D Structure of [30-[3,4-Dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)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 | 99.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.97% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.84% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.74% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.01% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.62% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.33% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.12% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.63% | 96.47% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.40% | 95.64% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.38% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.37% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.47% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.19% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.93% | 94.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.81% | 97.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.34% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.15% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.83% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.65% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.24% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.65% | 93.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.41% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.40% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.33% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.96% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.52% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.42% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.37% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.37% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.22% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.66% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.57% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.12% | 96.37% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.09% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.67% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.46% | 89.50% |
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.
| Convolvulus scammonia |
| Ipomoea orizabensis |
| PubChem | 195689 |
| LOTUS | LTS0197820 |
| wikiData | Q104979183 |