NP-MRD: Showing NP-Card for α-acarbose (NP0180461)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-03 18:49:26 UTC

Updated at

2022-09-03 18:49:26 UTC

NP-MRD ID

NP0180461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

α-acarbose

Description

Alpha-Acarbose, also known as α-acarbose or precose, belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. α-acarbose is found in Streptomyces diastaticus. Alpha-Acarbose is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05031423412D          

 63 66  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -3.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -3.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -4.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -5.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -5.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -4.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  6  0  0  0
 11 26  1  6  0  0  0
 27  3  1  0  0  0  0
 28  4  1  0  0  0  0
 29  5  1  0  0  0  0
 12 30  1  6  0  0  0
 13 31  1  6  0  0  0
 14 32  1  1  0  0  0
 15 33  1  1  0  0  0
 16 34  1  1  0  0  0
 17 35  1  1  0  0  0
 18 36  1  6  0  0  0
 19 37  1  6  0  0  0
 20 38  1  6  0  0  0
 23 39  1  6  0  0  0
 40  6  1  0  0  0  0
 40 24  1  0  0  0  0
 41  9  1  0  0  0  0
 41 23  1  0  0  0  0
 42 10  1  0  0  0  0
 42 25  1  0  0  0  0
 22 43  1  6  0  0  0
 24 43  1  6  0  0  0
 21 44  1  6  0  0  0
 25 44  1  6  0  0  0
  6 45  1  6  0  0  0
  8 46  1  1  0  0  0
  9 47  1  6  0  0  0
 10 48  1  6  0  0  0
 11 49  1  1  0  0  0
 12 50  1  1  0  0  0
 13 51  1  1  0  0  0
 14 52  1  6  0  0  0
 15 53  1  6  0  0  0
 16 54  1  6  0  0  0
 17 55  1  6  0  0  0
 18 56  1  1  0  0  0
 19 57  1  1  0  0  0
 20 58  1  1  0  0  0
 21 59  1  1  0  0  0
 22 60  1  1  0  0  0
 23 61  1  1  0  0  0
 24 62  1  1  0  0  0
 25 63  1  1  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    3.2826   -0.4303   -2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -0.6748   -1.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5141   -1.0422   -1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.2536    0.0994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1435   -0.1658    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -0.2680    0.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8166    0.7826   -0.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8660    0.3406   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001   -0.6336   -1.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.3019    0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    0.3931    0.6681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0502    0.9952    1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2299    0.5434    0.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9297    1.6510   -0.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1161    1.9812   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    0.8479   -2.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1944    1.3313   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0481    0.8562    0.3911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1874    1.6718    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4283   -0.4607    0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2727   -1.1334    1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672   -0.0583    1.6144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6108   -1.2668    2.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -0.2462    1.9031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8383    0.1859    3.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    0.0411    1.9845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2432   -0.8278    2.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -1.8649    1.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3789   -0.9595    1.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -2.6605    0.4262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3339   -3.7149   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -1.7376   -0.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6680   -1.1318    0.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -0.2251   -0.1040 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4666    0.2703    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445    1.0961    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460    1.6355    1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397    3.0379    1.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    1.4647   -0.7502 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8550    2.0416   -0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873    0.3272   -1.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6971    0.8174   -2.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.7984   -1.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3734   -1.7704   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -0.3098   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -1.3438   -2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774    0.4811   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    0.2668   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763   -2.0406   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.2376    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    1.6478   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    0.0377   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    1.2464   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -0.5658   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -0.4031   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -0.2677   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0070    2.5821    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7300    2.7384   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    2.3771   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0623    0.7180   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0356    0.6935   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8432    2.5793    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1133   -1.0729   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8231   -1.7596    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704    0.6090    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7741   -1.9818    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -1.3639    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    0.9899    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    1.0969    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -0.2516    3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -2.6200    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -1.2191    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -3.1334    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -4.3958   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -2.2984   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -1.2858    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    0.6706   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    0.0036    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998    1.3760    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    1.3120    2.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129    3.3417    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    2.2471   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8028    2.4592   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401   -0.0737   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    1.7731   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477   -1.2879   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -2.6242   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  4 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32  2  1  0
 43 34  1  0
 26  6  1  0
 22 13  1  0
  2 48  1  1
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 49  1  6
  6 50  1  6
  7 51  1  6
  8 52  1  0
  8 53  1  0
  9 54  1  0
 11 55  1  6
 13 56  1  6
 14 57  1  1
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  6
 19 62  1  0
 20 63  1  6
 21 64  1  0
 22 65  1  1
 23 66  1  0
 24 67  1  6
 25 68  1  0
 26 69  1  1
 27 70  1  0
 28 71  1  1
 29 72  1  0
 30 73  1  1
 31 74  1  0
 32 75  1  6
 33 76  1  0
 34 77  1  6
 35 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  6
 40 83  1  0
 41 84  1  6
 42 85  1  0
 43 86  1  6
 44 87  1  0
M  END


  Mrv0541 05031423412D          

 63 66  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -3.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -3.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -4.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -5.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -5.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -4.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  6  0  0  0
 11 26  1  6  0  0  0
 27  3  1  0  0  0  0
 28  4  1  0  0  0  0
 29  5  1  0  0  0  0
 12 30  1  6  0  0  0
 13 31  1  6  0  0  0
 14 32  1  1  0  0  0
 15 33  1  1  0  0  0
 16 34  1  1  0  0  0
 17 35  1  1  0  0  0
 18 36  1  6  0  0  0
 19 37  1  6  0  0  0
 20 38  1  6  0  0  0
 23 39  1  6  0  0  0
 40  6  1  0  0  0  0
 40 24  1  0  0  0  0
 41  9  1  0  0  0  0
 41 23  1  0  0  0  0
 42 10  1  0  0  0  0
 42 25  1  0  0  0  0
 22 43  1  6  0  0  0
 24 43  1  6  0  0  0
 21 44  1  6  0  0  0
 25 44  1  6  0  0  0
  6 45  1  6  0  0  0
  8 46  1  1  0  0  0
  9 47  1  6  0  0  0
 10 48  1  6  0  0  0
 11 49  1  1  0  0  0
 12 50  1  1  0  0  0
 13 51  1  1  0  0  0
 14 52  1  6  0  0  0
 15 53  1  6  0  0  0
 16 54  1  6  0  0  0
 17 55  1  6  0  0  0
 18 56  1  1  0  0  0
 19 57  1  1  0  0  0
 20 58  1  1  0  0  0
 21 59  1  1  0  0  0
 22 60  1  1  0  0  0
 23 61  1  1  0  0  0
 24 62  1  1  0  0  0
 25 63  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0180461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])N[C@@]1([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
XUFXOAAUWZOOIT-WVJZLWNXSA-N

> <FORMULA>
C25H43NO18

> <MOLECULAR_WEIGHT>
645.6048

> <EXACT_MASS>
645.248013577

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
62.41798870689007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,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

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-7.614558856666667

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.005879372132584

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.225573021156594

> <JCHEM_PKA_STRONGEST_BASIC>
7.031595061345337

> <JCHEM_POLAR_SURFACE_AREA>
321.17

> <JCHEM_REFRACTIVITY>
137.60239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7    8                                                       
CONECT    3    7   27                                                       
CONECT    4    9   28                                                       
CONECT    5   10   29                                                       
CONECT    6    1   11   40   45                                             
CONECT    7    2    3   12                                                  
CONECT    8    2   13   26   46                                             
CONECT    9    4   21   41   47                                             
CONECT   10    5   22   42   48                                             
CONECT   11    6   14   26   49                                             
CONECT   12    7   15   30   50                                             
CONECT   13    8   15   31   51                                             
CONECT   14   11   19   32   52                                             
CONECT   15   12   13   33   53                                             
CONECT   16   18   21   34   54                                             
CONECT   17   20   22   35   55                                             
CONECT   18   16   23   36   56                                             
CONECT   19   14   24   37   57                                             
CONECT   20   17   25   38   58                                             
CONECT   21    9   16   44   59                                             
CONECT   22   10   17   43   60                                             
CONECT   23   18   39   41   61                                             
CONECT   24   19   40   43   62                                             
CONECT   25   20   42   44   63                                             
CONECT   26    8   11                                                       
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   23                                                            
CONECT   40    6   24                                                       
CONECT   41    9   23                                                       
CONECT   42   10   25                                                       
CONECT   43   22   24                                                       
CONECT   44   21   25                                                       
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Value	Source
a-Acarbose	Generator
Α-acarbose	Generator
Precose	MeSH
Bay g 5421	MeSH
Acarbose	MeSH
Prandase	MeSH
Glucobay	MeSH
Glumida	MeSH
Glucor	MeSH
Bayer brand OF acarbose	MeSH
Lasa brand OF acarbose	MeSH

Chemical Formula

C₂₅H₄₃NO₁₈

Average Mass

645.6048 Da

Monoisotopic Mass

645.24801 Da

IUPAC Name

(2S,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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])N[C@@]1([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

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

InChI Key

XUFXOAAUWZOOIT-WVJZLWNXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces diastaticus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Oligosaccharide
Amino cyclitol glycoside
Glycosyl compound
O-glycosyl compound
Cyclitol or derivatives
Oxane
1,2-aminoalcohol
Hemiacetal
Secondary alcohol
Secondary amine
Organoheterocyclic compound
Acetal
Oxacycle
Secondary aliphatic amine
Polyol
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.7	ALOGPS
logP	-7.6	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	7.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	321.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.6 m³·mol⁻¹	ChemAxon
Polarizability	62.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

445421

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for α-acarbose (NP0180461)

MOL for NP0180461 (α-acarbose)

3D MOL for NP0180461 (α-acarbose)

3D SDF for NP0180461 (α-acarbose)

3D-SDF for NP0180461 (α-acarbose)

PDB for NP0180461 (α-acarbose)

3D PDB for NP0180461 (α-acarbose)

SMILES for NP0180461 (α-acarbose)

INCHI for NP0180461 (α-acarbose)

Structure for NP0180461 (α-acarbose)

3D Structure for NP0180461 (α-acarbose)