NP-MRD: Showing NP-Card for (2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid (NP0317929)

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Record Information

Version

2.0

Created at

2022-09-11 18:06:30 UTC

Updated at

2022-09-11 18:06:30 UTC

NP-MRD ID

NP0317929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid

Description

(2S)-2-[(6-{[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16S)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. (2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid is found in Bufo gargarizans. Based on a literature review very few articles have been published on (2S)-2-[(6-{[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16S)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220062D          

 54 59  0  0  1  0            999 V2000
   19.2257   22.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0698   21.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2903   21.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6935   20.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5375   20.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1013   19.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9200   19.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2409   20.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0596   20.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5573   19.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3760   19.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2364   18.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4177   18.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7027   18.6856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5247   18.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9727   17.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4326   17.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6225   17.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3525   18.2178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5423   18.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0022   17.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2723   16.9705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4622   17.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7322   16.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0022   15.5674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4622   14.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6520   15.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3820   15.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119   14.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3018   14.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7617   14.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9516   14.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115   13.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6815   12.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   13.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0613   13.0728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2511   13.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110   12.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009   12.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   12.1373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   12.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106   11.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806   13.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313   12.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   12.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7912   11.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8124   15.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3525   16.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0824   16.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8926   16.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1626   15.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8926   18.8415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1325   19.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7905   19.6601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  4  0  0  0
 33 35  2  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 25 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 18 49  1  0  0  0  0
 22 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  2  0  0  0  0
 19 52  1  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  6  0  0  0
 54 53  1  6  0  0  0
  5 54  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   15.3812    1.9467   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4717    2.4255   -0.2256 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4220    1.8015    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5628    0.4287    0.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940    2.4815    0.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9980    1.7976    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5095    0.8317   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581    0.1697    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761   -0.8058   -0.7900 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4593   -1.3719   -0.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -1.9148   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793   -1.9641   -2.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -2.5165   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -1.8526   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.3918   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461   -0.1222    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.7338    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -1.8490    1.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.0248    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -0.4560    1.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4272    0.4525    2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    0.2384    2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.9050    0.9678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3197    2.3712    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    2.8691    2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9068    1.7127    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0901   -1.1023   -0.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9980   -1.8482   -0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3310   -3.1642   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2642   -3.9968   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7843   -3.6892    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -0.7375   -0.8381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9680    0.0390   -1.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657    0.7224   -0.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3061    1.2771   -0.5601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4241    1.0678   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    0.0745   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.4607   -0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7709    1.5517   -0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5668   -1.9262   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2092   -2.0437   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -2.3102   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048    0.0402   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8863    0.9811    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -0.5150    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.4503    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0407    0.3031    3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7451   -4.8429   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8235   -3.4270   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0206   -4.4865   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -1.4638   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430    2.3477   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    2.0234   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    0.7400   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.0929   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -0.9739   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    1.3885   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -1.6066    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.8942   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8908   -3.8350   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0
 41 43  2  0
 41 40  1  0
 40 39  1  0
 39 44  1  0
 44 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  6
 50 52  1  0
 52 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 38  2  0
 38 37  1  0
 37 35  1  0
 35 36  2  0
 35 34  1  0
 34 33  2  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  9 53  1  0
 53 55  1  0
 53 54  2  0
 31 39  1  0
 33 32  1  0
 46 44  1  0
 29 46  1  0
 26 47  1  0
 23 50  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 39 93  1  1
 44 97  1  6
 47 98  1  1
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 51103  1  0
 52104  1  0
 52105  1  0
 20 75  1  1
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 24 80  1  0
 26 81  1  6
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 30 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  1
 38 92  1  0
 34 91  1  0
 33 90  1  0
 16 73  1  0
 16 74  1  0
 15 71  1  0
 15 72  1  0
 14 69  1  0
 14 70  1  0
 13 67  1  0
 13 68  1  0
 12 66  1  0
  9 65  1  6
  8 63  1  0
  8 64  1  0
  7 61  1  0
  7 62  1  0
  6 59  1  0
  6 60  1  0
  5 58  1  0
  4 56  1  0
  4 57  1  0
  2  1  1  0
 55106  1  0
M  END


  Mrv1652309112220062D          

 54 59  0  0  1  0            999 V2000
   19.2257   22.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0698   21.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2903   21.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6935   20.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5375   20.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1013   19.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9200   19.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2409   20.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0596   20.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5573   19.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3760   19.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2364   18.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4177   18.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7027   18.6856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5247   18.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9727   17.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4326   17.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6225   17.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3525   18.2178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5423   18.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0022   17.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2723   16.9705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4622   17.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7322   16.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0022   15.5674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4622   14.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6520   15.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3820   15.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119   14.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3018   14.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7617   14.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9516   14.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115   13.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6815   12.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   13.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0613   13.0728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2511   13.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110   12.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009   12.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   12.1373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   12.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106   11.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806   13.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313   12.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   12.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7912   11.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8124   15.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3525   16.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0824   16.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8926   16.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1626   15.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8926   18.8415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1325   19.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7905   19.6601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  4  0  0  0
 33 35  2  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 25 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 18 49  1  0  0  0  0
 22 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  2  0  0  0  0
 19 52  1  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  6  0  0  0
 54 53  1  6  0  0  0
  5 54  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1C1=COC(=O)C=C1)OC(=O)CCCCC(O)=N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H52N4O12/c1-21(44)52-31-30(22-9-10-28(46)51-19-22)35(2)14-12-24-25(38(35)32(31)54-38)13-16-37(50)18-23(11-15-36(24,37)20-43)53-29(47)8-4-3-7-27(45)42-26(33(48)49)6-5-17-41-34(39)40/h9-10,19-20,23-26,30-32,50H,3-8,11-18H2,1-2H3,(H,42,45)(H,48,49)(H4,39,40,41)/t23-,24-,25+,26-,30-,31+,32+,35+,36-,37-,38+/m0/s1

> <INCHI_KEY>
DDJDJUKVEYFKHB-OQZPXGHPSA-N

> <FORMULA>
C38H52N4O12

> <MOLECULAR_WEIGHT>
756.85

> <EXACT_MASS>
756.35817313

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
79.36096736322133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(6-{[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16S)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid

> <JCHEM_LOGP>
-0.5841844482411036

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.78670659125959

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4854172539637536

> <JCHEM_PKA_STRONGEST_BASIC>
12.14779094166215

> <JCHEM_POLAR_SURFACE_AREA>
260.52

> <JCHEM_REFRACTIVITY>
199.5441

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(6-{[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16S)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      35.888  41.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.597  39.873   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      34.142  39.369   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      36.761  38.865   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      36.470  37.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.522  36.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.051  36.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.650  37.837   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.178  38.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.107  36.800   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      43.635  36.990   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      41.508  35.381   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      39.980  35.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.778  34.880   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.313  34.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.282  33.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.274  32.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.762  32.551   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.258  34.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.746  34.298   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.738  33.134   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.242  31.678   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      30.729  31.969   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      31.233  30.514   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.738  29.059   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      30.729  27.895   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      29.217  28.186   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      28.713  29.641   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      28.209  27.022   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.697  27.313   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.689  26.149   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.176  26.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.168  25.276   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.672  23.820   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      21.656  25.567   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      20.648  24.403   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.135  24.694   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.127  23.529   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.615  23.820   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      15.607  22.656   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      14.095  22.947   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      13.086  21.783   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      13.591  24.403   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      21.152  22.947   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      22.664  22.656   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.144  21.783   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      33.250  28.768   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.258  29.932   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.754  31.387   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.266  31.096   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      35.770  29.641   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      35.266  35.171   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      33.847  35.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      35.076  36.699   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    6   15   16   52                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20   52                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   49                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   47                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   25   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   18   22   50                                             
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   19   14   53   54                                             
CONECT   53   52   54                                                       
CONECT   54   53    5   52                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(6-{[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16S)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0,.0,.0,]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₃₈H₅₂N₄O₁₂

Average Mass

756.8500 Da

Monoisotopic Mass

756.35817 Da

IUPAC Name

(2S)-2-[(6-{[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16S)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid

Traditional Name

(2S)-2-[(6-{[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16S)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1C1=COC(=O)C=C1)OC(=O)CCCCC(O)=N[C@@H](CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C38H52N4O12/c1-21(44)52-31-30(22-9-10-28(46)51-19-22)35(2)14-12-24-25(38(35)32(31)54-38)13-16-37(50)18-23(11-15-36(24,37)20-43)53-29(47)8-4-3-7-27(45)42-26(33(48)49)6-5-17-41-34(39)40/h9-10,19-20,23-26,30-32,50H,3-8,11-18H2,1-2H3,(H,42,45)(H,48,49)(H4,39,40,41)/t23-,24-,25+,26-,30-,31+,32+,35+,36-,37-,38+/m0/s1

InChI Key

DDJDJUKVEYFKHB-OQZPXGHPSA-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
Bufo gargarizans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroid ester
19-oxosteroid
Oxosteroid
Naphthopyran
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Naphthalene
Tricarboxylic acid or derivatives
Fatty acid ester
Pyranone
N-acyl-amine
Fatty amide
Fatty acyl
Pyran
Oxane
Tertiary alcohol
Heteroaromatic compound
Cyclic alcohol
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Guanidine
Lactone
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Alcohol
Organic oxide
Aldehyde
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.58	ChemAxon
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	12.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	260.52 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	199.54 m³·mol⁻¹	ChemAxon
Polarizability	79.36 Å³	ChemAxon
Number of Rings	6	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

53253803

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid (NP0317929)

MOL for NP0317929 ((2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid)

3D MOL for NP0317929 ((2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid)

3D SDF for NP0317929 ((2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid)

3D-SDF for NP0317929 ((2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid)

PDB for NP0317929 ((2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid)

3D PDB for NP0317929 ((2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid)

SMILES for NP0317929 ((2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid)

INCHI for NP0317929 ((2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid)

Structure for NP0317929 ((2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid)

3D Structure for NP0317929 ((2s)-2-[(6-{[(1r,2s,4r,5r,6r,7r,10s,11s,14s,16s)-5-(acetyloxy)-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-1-hydroxy-6-oxohexylidene)amino]-5-carbamimidamidopentanoic acid)