NP-MRD: Showing NP-Card for Kitastatin 1 (NP0007142)

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Record Information

Version

1.0

Created at

2020-12-09 04:01:03 UTC

Updated at

2021-07-15 16:56:47 UTC

NP-MRD ID

NP0007142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kitastatin 1

Provided By

NPAtlas

Description

Kitastatin 1 is found in Kitasatospora sp. It was first documented in 2007 (PMID: 17608530). Based on a literature review very few articles have been published on kitastatin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119093D          

104105  0  0  0  0            999 V2000
   -2.7583   -5.3614   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -4.5212   -1.8349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4674   -3.9234   -0.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1379   -5.0507    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -2.9549   -0.6336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2198   -3.6987   -1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -3.3842   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -4.1560   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -2.1473   -1.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4022   -1.7924   -3.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -2.2800   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.4604   -2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.2803   -3.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.6651   -1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4609   -0.6191   -0.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -1.1481    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -1.6714    1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519   -1.1904    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299   -1.7747    2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502   -1.8551    3.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575   -1.3344    2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5269   -0.7514    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6452   -0.2091    0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   -0.6835    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243   -0.0837   -0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    0.7417   -1.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9750    1.0006   -2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.9952   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    2.1651    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    2.3170    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    3.2629   -0.2890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9949    4.5849    0.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    5.7323   -0.3284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6452    7.0487    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    5.8411   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    3.1505   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    2.2590   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.5577   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    1.9973    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2339    2.9142    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    2.3454   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    0.5914    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.1327    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984   -0.3383    0.9942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3150    0.2687    2.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4259   -0.6825    2.4242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2684    0.0616    3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328   -1.0260    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.5923    1.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -2.4883    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -2.9504    1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -5.9209   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -4.7978   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -6.1613   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -3.7687   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -5.1872   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -3.3806   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -4.8405    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -5.1584    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -5.9777    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -2.1185   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -1.3382   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -2.6655   -3.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -1.4465   -3.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -0.9559   -2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -1.1845   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -0.1753   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597   -2.1889    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -2.3211    4.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6074   -1.4069    2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2215    0.5234    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505   -0.5692   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    0.2785   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    1.4114   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    1.3858   -2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    0.0834   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.7559   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    3.3697   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    4.7125    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    4.5739    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    5.5645   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    6.9422    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    7.7434    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    7.5554   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    5.1030   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    5.8803   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    6.8490   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    2.5650    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    2.9306    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    3.9834    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    3.0531    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    2.9147   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    1.4516   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -0.5791    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.3991    2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.1948    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870   -1.5953    2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2574   -0.4091    3.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    0.0675    4.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3272    1.1097    3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103   -0.7725    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.4153    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -2.1121    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -1.8480    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50  5  1  0  0  0  0
 24 18  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  1  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  6  0  0  0
  9 62  1  1  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 10 65  1  0  0  0  0
 14 66  1  1  0  0  0
 15 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  1  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 31 78  1  6  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  6  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 40 88  1  0  0  0  0
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 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 44 94  1  6  0  0  0
 45 95  1  0  0  0  0
 45 96  1  0  0  0  0
 46 97  1  1  0  0  0
 47 98  1  0  0  0  0
 47 99  1  0  0  0  0
 47100  1  0  0  0  0
 48101  1  0  0  0  0
 48102  1  0  0  0  0
 48103  1  0  0  0  0
 49104  1  0  0  0  0
M  END

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
   -2.7583   -5.3614   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -4.5212   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -3.9234   -0.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1379   -5.0507    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -2.9549   -0.6336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2198   -3.6987   -1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -3.3842   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -4.1560   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -2.1473   -1.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4022   -1.7924   -3.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -2.2800   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.4604   -2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.2803   -3.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.6651   -1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4609   -0.6191   -0.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -1.1481    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -1.6714    1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519   -1.1904    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299   -1.7747    2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502   -1.8551    3.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575   -1.3344    2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5269   -0.7514    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6452   -0.2091    0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   -0.6835    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243   -0.0837   -0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    0.7417   -1.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9750    1.0006   -2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.9952   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    2.1651    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    2.3170    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    3.2629   -0.2890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9949    4.5849    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    5.7323   -0.3284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6452    7.0487    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    5.8411   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    3.1505   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    2.2590   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.5577   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    1.9973    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2339    2.9142    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    2.3454   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119093D          

104105  0  0  0  0            999 V2000
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 48103  1  0  0  0  0
 49104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])[H])C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@]([H])(C(=O)O[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)C(C(=O)O[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)/t19-,20-,21+,24+,25+,26+,28+/m1/s1

> <INCHI_KEY>
NHGPGFIEZTYBBN-GTBKNNTQSA-N

> <FORMULA>
C36H53N3O12

> <MOLECULAR_WEIGHT>
719.829

> <EXACT_MASS>
719.362924159

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.52898397110556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-[(2S,5S,8S,13S,16R,17S)-5-[(2R)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-2-hydroxybenzamide

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
5.848499204333334

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.210894978356384

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.023928738814348

> <JCHEM_PKA_STRONGEST_BASIC>
3.3691089008972606

> <JCHEM_POLAR_SURFACE_AREA>
226.71999999999994

> <JCHEM_REFRACTIVITY>
183.01790000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-N-[(2S,5S,8S,13S,16R,17S)-5-[(2R)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-2-hydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
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 41 91  1  0
 41 92  1  0
 41 93  1  0
 44 94  1  6
 45 95  1  0
 45 96  1  0
 46 97  1  1
 47 98  1  0
 47 99  1  0
 47100  1  0
 48101  1  0
 48102  1  0
 48103  1  0
 49104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.758  -5.361  -2.445  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.855  -4.521  -1.835  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.467  -3.923  -0.521  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.138  -5.051   0.431  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.281  -2.955  -0.634  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.220  -3.699  -1.141  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.089  -3.384  -1.285  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.976  -4.156  -0.828  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.548  -2.147  -1.970  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.402  -1.792  -3.071  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.876  -2.280  -2.389  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.944  -1.460  -2.263  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.875  -1.280  -3.096  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.072  -0.665  -1.016  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.461  -0.619  -0.564  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.834  -1.148   0.664  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.881  -1.671   1.365  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.152  -1.190   1.262  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.330  -1.775   2.512  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.550  -1.855   3.133  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.658  -1.334   2.494  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.527  -0.751   1.265  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.645  -0.209   0.584  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.268  -0.684   0.655  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.224  -0.084  -0.571  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.576   0.742  -1.132  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.975   1.001  -2.504  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.691   0.995  -0.096  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.312   2.165   0.487  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.443   2.317   1.746  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.751   3.263  -0.289  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.995   4.585   0.458  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.424   5.732  -0.328  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.645   7.049   0.374  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.065   5.841  -1.700  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.525   3.151  -0.765  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.496   2.259  -0.880  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.723   1.558  -1.901  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.448   1.997   0.234  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.234   2.914   1.403  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.827   2.345  -0.336  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.329   0.591   0.623  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.173   0.133   0.640  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.398  -0.338   0.994  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.315   0.269   2.029  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.426  -0.683   2.424  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.268   0.062   3.469  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.333  -1.026   1.283  0.00  0.00           C+0
HETATM   49  N   UNK     0      -2.864  -1.592   1.480  0.00  0.00           N+0
HETATM   50  C   UNK     0      -2.048  -2.488   0.759  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.022  -2.950   1.325  0.00  0.00           O+0
HETATM   52  H   UNK     0      -2.221  -5.921  -1.631  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.046  -4.798  -3.055  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.265  -6.161  -3.050  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.209  -3.769  -2.569  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.723  -5.187  -1.653  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.365  -3.381  -0.135  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.454  -4.840   1.473  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.018  -5.158   0.409  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.634  -5.978   0.120  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.562  -2.119  -1.303  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.518  -1.338  -1.213  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.018  -2.666  -3.394  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.111  -1.446  -3.991  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.056  -0.956  -2.756  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.446  -1.185  -0.235  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.133  -0.175  -1.206  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.460  -2.189   3.024  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.661  -2.321   4.119  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.607  -1.407   2.999  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.222   0.523   1.046  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.851  -0.569  -0.366  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.015   0.279  -1.042  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.482   1.411  -1.100  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.938   1.386  -2.429  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.986   0.083  -3.127  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.546   1.756  -3.092  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.428   3.370  -1.195  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.095   4.713   0.493  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.585   4.574   1.465  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.651   5.564  -0.452  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.706   6.942   1.478  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.177   7.743   0.117  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.580   7.555  -0.006  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.692   5.103  -2.414  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.172   5.880  -1.615  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.771   6.849  -2.117  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.894   2.565   2.225  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.221   2.931   1.800  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.477   3.983   1.132  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.383   3.053   0.315  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.737   2.915  -1.310  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.405   1.452  -0.600  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.027  -0.579   0.112  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.686   0.399   2.954  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.793   1.195   1.737  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.087  -1.595   2.908  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.257  -0.409   3.586  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.680   0.068   4.410  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.327   1.110   3.135  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.410  -0.773   1.498  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.037  -0.415   0.411  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.300  -2.112   1.079  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.115  -1.848   2.476  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4    5   57                                             
CONECT    4    3   58   59   60                                             
CONECT    5    3    6   50   61                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   62                                             
CONECT   10    9   63   64   65                                             
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   26   66                                             
CONECT   15   14   16   67                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20   68                                                  
CONECT   20   19   21   69                                                  
CONECT   21   20   22   70                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   71   72                                                  
CONECT   24   22   25   18                                                  
CONECT   25   24   73                                                       
CONECT   26   14   27   28   74                                             
CONECT   27   26   75   76   77                                             
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36   78                                             
CONECT   32   31   33   79   80                                             
CONECT   33   32   34   35   81                                             
CONECT   34   33   82   83   84                                             
CONECT   35   33   85   86   87                                             
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39   88   89   90                                             
CONECT   41   39   91   92   93                                             
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49   94                                             
CONECT   45   44   46   95   96                                             
CONECT   46   45   47   48   97                                             
CONECT   47   46   98   99  100                                             
CONECT   48   46  101  102  103                                             
CONECT   49   44   50  104                                                  
CONECT   50   49   51    5                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  210    0
END

RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
   -2.7583   -5.3614   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -4.5212   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -3.9234   -0.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1379   -5.0507    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -2.9549   -0.6336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2198   -3.6987   -1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -3.3842   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -4.1560   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -2.1473   -1.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4022   -1.7924   -3.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -2.2800   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.4604   -2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.2803   -3.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.6651   -1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4609   -0.6191   -0.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8812   -1.6714    1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3299   -1.7747    2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502   -1.8551    3.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6452   -0.2091    0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5756    0.7417   -1.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9750    1.0006   -2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.9952   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    2.1651    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7512    3.2629   -0.2890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9949    4.5849    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    5.7323   -0.3284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6452    7.0487    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    5.8411   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    3.1505   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    2.2590   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.5577   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    1.9973    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2339    2.9142    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    2.3454   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    0.5914    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.1327    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984   -0.3383    0.9942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3150    0.2687    2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259   -0.6825    2.4242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2684    0.0616    3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328   -1.0260    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.5923    1.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -2.4883    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -2.9504    1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1150   -1.8480    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Amino-N-[(2S,5S,8S,13S,16R,17S)-5-(butan-2-yl)-6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]-2-hydroxybenzene-1-carboximidate	Generator

Chemical Formula

C₃₆H₅₃N₃O₁₂

Average Mass

719.8290 Da

Monoisotopic Mass

719.36292 Da

IUPAC Name

3-amino-N-[(2S,5S,8S,13S,16R,17S)-5-[(2R)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-2-hydroxybenzamide

Traditional Name

3-amino-N-[(2S,5S,8S,13S,16R,17S)-5-[(2R)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-2-hydroxybenzamide

CAS Registry Number

Not Available

SMILES

CCC(C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(N)=CC=C2)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O

InChI Identifier

InChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)/t19?,20-,21+,24+,25+,26+,28+/m1/s1

InChI Key

NHGPGFIEZTYBBN-GTBKNNTQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Kitasatospora sp.	NPAtlas	17608530

Chemical Taxonomy

Classification

Not classified

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	2.73	ALOGPS
logP	5.85	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.02	ChemAxon
pKa (Strongest Basic)	3.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	226.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	183.02 m³·mol⁻¹	ChemAxon
Polarizability	75.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019185

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039560

Chemspider ID

23285255

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16757382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pettit GR, Tan R, Pettit RK, Smith TH, Feng S, Doubek DL, Richert L, Hamblin J, Weber C, Chapuis JC: Antineoplastic agents. 560. Isolation and structure of kitastatin 1 from an Alaskan Kitasatospora sp. J Nat Prod. 2007 Jul;70(7):1069-72. doi: 10.1021/np068072c. Epub 2007 Jul 4. [PubMed:17608530 ]

Showing NP-Card for Kitastatin 1 (NP0007142)

MOL for NP0007142 (Kitastatin 1)

3D MOL for NP0007142 (Kitastatin 1)

3D SDF for NP0007142 (Kitastatin 1)

3D-SDF for NP0007142 (Kitastatin 1)

PDB for NP0007142 (Kitastatin 1)

3D PDB for NP0007142 (Kitastatin 1)

SMILES for NP0007142 (Kitastatin 1)

INCHI for NP0007142 (Kitastatin 1)

Structure for NP0007142 (Kitastatin 1)

3D Structure for NP0007142 (Kitastatin 1)