Glucobay
PubChem CID: 41774
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | acarbose, 56180-94-0, Glucobay, MFCD00869592, CHEBI:2376, Bay g 5421, BAY-g 5421, Acarbose hydrate, (3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose, SMR000466376, SR-01000759407, Glucobay, , Prandase, , Precose, , Acarbose,(S), Acarbose, O-4,6-Dideoxy-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-enyl]amino]-a-d-glucopyranosyl-(1?4)-O-a-d-glucopyranosyl-(1?4)-d-glucopyranose, Precose (TN), Acarbose for identification, Acarbose (JAN/USAN/INN), MLS000759506, MLS001424056, MLS006011898, SPECTRUM1505172, CHEMBL404271, SCHEMBL5316305, Acarbose for peak identification, CHEMBL3734896, BDBM23406, XUFXOAAUWZOOIT-UGEKTDRHSA-N, HMS2051F03, HMS2093I22, HMS2236P06, Pharmakon1600-01505172, C25H43NO18, , BBL030515, BDBM50180587, NSC758915, STK801930, AKOS005622515, CCG-100913, CCG-213345, MD-0230, NC00163, OA00002, NCGC00160515-01, (3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol, SBI-0206777.P001, A2485, C06802, D00216, AB00639959-06, AB00639959_08, SR-01000759407-4, SR-01000759407-5, SR-01000759407-6, BRD-A16444946-001-07-1, BRD-A16444946-001-09-7, 4',6'-Dideoxy-4'-([1S]-[1,4,6/5]-4,5,6-trihydroxy-3-hydroxymethyl-2-yclohexenylamino)-maltotriose, 4'',6''-DIDEOXY-4''-([1S]-[1,4,6/5]-4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-2-YCLOHEXENYLAMINO)-MALTOTRIOSE, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose, Precose (TN), |
|---|---|
| Topological Polar Surface Area | 321.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT60, NPT497 |
| Xlogp | -8.5 |
| Molecular Formula | C25H43NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUFXOAAUWZOOIT-UGEKTDRHSA-N |
| Fcsp3 | 0.92 |
| Logs | -0.471 |
| Rotatable Bond Count | 9.0 |
| Logd | -3.053 |
| Compound Name | Glucobay |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 645.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.248 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 645.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.125130399999999 |
| Inchi | InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Desmos Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients