6-O-triacetyl(A,B,E)-beta-cyclodextrin
| Internal ID | 90aba7f3-74a1-4464-9658-da4c275cd819 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31S,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20,25-bis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,30,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)COC(=O)C)COC(=O)C)CO)CO)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@@H]2[C@@H]([C@H](C(O1)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O[C@@H]8[C@H](OC(O2)[C@@H]([C@H]8O)O)CO)CO)COC(=O)C)COC(=O)C)CO)CO)O)O |
| InChI | InChI=1S/C48H76O38/c1-11(53)70-8-18-39-25(60)32(67)46(77-18)82-37-16(6-51)73-42(28(63)21(37)56)81-36-15(5-50)76-45(31(66)24(36)59)85-40-19(9-71-12(2)54)79-48(34(69)27(40)62)86-41-20(10-72-13(3)55)78-47(33(68)26(41)61)83-38-17(7-52)74-43(29(64)22(38)57)80-35-14(4-49)75-44(84-39)30(65)23(35)58/h14-52,56-69H,4-10H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42?,43?,44?,45?,46?,47?,48?/m1/s1 |
| InChI Key | GBARYFASYLCMEH-BWHFUXPYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C48H76O38 |
| Molecular Weight | 1261.10 g/mol |
| Exact Mass | 1260.4014580 g/mol |
| Topological Polar Surface Area (TPSA) | 572.00 Ų |
| XlogP | -13.30 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.12% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.92% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.59% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.89% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.55% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.08% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.77% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.37% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.35% | 94.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.03% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683729 |
| LOTUS | LTS0072623 |
| wikiData | Q105106264 |