[6-[[33-Butanoyloxy-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-30-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylbutanoate
| Internal ID | 94005876-a61e-4d65-ab84-d86cc4ba27c3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [6-[[33-butanoyloxy-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-30-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)CCC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O |
| SMILES (Isomeric) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)CCC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O |
| InChI | InChI=1S/C49H84O21/c1-8-11-17-21-29-22-18-15-13-12-14-16-19-23-32(52)65-43-40(68-46-38(58)37(57)39(27(6)61-46)67-45(59)25(4)10-3)28(7)62-49(44(43)66-31(51)20-9-2)70-42-36(56)34(54)30(24-50)64-48(42)69-41-35(55)33(53)26(5)60-47(41)63-29/h25-30,33-44,46-50,53-58H,8-24H2,1-7H3 |
| InChI Key | SRKLMZZXYWBRGB-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 | 4.50 |
| There are no found synonyms. |
![2D Structure of [6-[[33-Butanoyloxy-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-30-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2e471d60-8340-11ee-973c-adde6f50ed88.jpg "2D Structure of [6-[[33-Butanoyloxy-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-30-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-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 | 98.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.15% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.79% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.24% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.12% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.91% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.57% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.29% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.63% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.60% | 96.21% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.55% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.26% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.80% | 93.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.56% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.35% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.67% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.54% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.72% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.54% | 82.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.80% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.70% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.01% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.83% | 95.83% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.71% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.67% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.54% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.97% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.87% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.15% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.01% | 97.36% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.69% | 97.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.38% | 96.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.50% | 98.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.40% | 96.90% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.39% | 96.37% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.03% | 83.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.21% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.03% | 96.77% |
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 orizabensis |
| PubChem | 162845567 |
| LOTUS | LTS0212769 |
| wikiData | Q105259246 |