NP-MRD: Showing NP-Card for Marinobufagin 3-suberoyl-L-glutamine ester (NP0083363)

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Record Information

Version

2.0

Created at

2022-04-29 04:24:19 UTC

Updated at

2022-04-29 04:24:19 UTC

NP-MRD ID

NP0083363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Marinobufagin 3-suberoyl-L-glutamine ester

Description

(4S)-4-[(1-hydroxy-8-{[(1R,2S,4R,6S,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic 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. Marinobufagin 3-suberoyl-L-glutamine ester is found in Bufo bufo gargarizans. Based on a literature review very few articles have been published on (4S)-4-[(1-hydroxy-8-{[(1R,2S,4R,6S,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206242D          

 53 58  0  0  1  0            999 V2000
   -2.4974    2.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    2.7033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9375    1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    0.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -0.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    4.0382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2956    4.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    3.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0695    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    4.1958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1835    3.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    5.0208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2455    5.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    5.0208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3889    5.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1047    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191    5.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5336    5.4333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5336    6.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481    6.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191    6.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9626    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3915    5.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1047    6.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    4.1958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2455    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    3.7833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5310    4.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    2.9583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9842    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  2  0  0  0  0
  4  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
  3  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 33 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
 39 41  2  0  0  0  0
 31 42  2  0  0  0  0
 24 43  2  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 13 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   -1.4972   -0.3916   -2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    0.2702   -1.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0928    1.5764   -1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    2.0177   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.9629    0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1774    1.2355    1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    1.3765    2.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.2454    3.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    1.6643    3.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.3309    4.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -0.6685    3.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -0.2454    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335   -0.1393    3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    0.2856    2.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -0.6961    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6982    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2511   -0.4616    0.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428   -1.3408   -0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4256   -0.6038   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    0.3614   -1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2305    1.0582   -2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480    0.7494   -3.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    2.0186   -3.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7633   -2.2327    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618   -3.2278   -0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -2.1296    1.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -0.4167   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -0.7128   -0.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2153   -1.9692   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4488    0.6056   -2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203   -0.0617   -1.5712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2896   -1.5222   -1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5052    0.6385   -1.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.7721   -1.3944    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9574   -0.8614    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0173   -1.3011    0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9942    0.0593   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9031    0.5168   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1414    1.9746   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116    1.7252   -0.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.4810    0.2717   -0.3399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3677   -0.4566   -2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -1.4121   -2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.2687   -3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    1.6651   -2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2846   -3.7001    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8778    2.2193   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1090    2.7893   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    2.4881   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 46  1  0
 46 38  1  0
 38 39  1  0
 39 45  2  0
 45 44  1  0
 44 42  1  0
 42 43  2  0
 42 41  1  0
 41 40  2  0
 38 36  1  0
 36 37  1  6
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  1  6
 28 27  1  0
 27  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 18 24  1  0
 24 25  1  0
 24 26  2  0
 32 49  1  0
 49 48  1  1
 49 47  1  0
 48 47  1  0
 40 39  1  0
 49 36  1  0
  2 33  1  0
  2 28  1  0
 47101  1  1
 46 99  1  0
 46100  1  0
 38 95  1  6
 45 98  1  0
 41 97  1  0
 40 96  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 35 90  1  0
 35 91  1  0
 34 88  1  0
 34 89  1  0
 33 87  1  1
 32 86  1  6
 31 84  1  0
 31 85  1  0
 30 82  1  0
 30 83  1  0
 29 81  1  0
 27 79  1  0
 27 80  1  0
  5 57  1  1
  4 55  1  0
  4 56  1  0
  3 53  1  0
  3 54  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 17 70  1  0
 18 71  1  6
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 23 76  1  0
 25 77  1  0
 25 78  1  0
M  END


  Mrv1652304292206242D          

 53 58  0  0  1  0            999 V2000
   -2.4974    2.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    2.7033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9375    1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    0.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -0.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    4.0382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2956    4.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    3.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0695    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    4.1958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1835    3.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    5.0208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2455    5.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    5.0208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3889    5.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1047    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191    5.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5336    5.4333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5336    6.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481    6.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191    6.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9626    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3915    5.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1047    6.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    4.1958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2455    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    3.7833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5310    4.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    2.9583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9842    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  2  0  0  0  0
  4  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
  3  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 33 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
 39 41  2  0  0  0  0
 31 42  2  0  0  0  0
 24 43  2  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 13 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0083363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]([H])(C3=COC(=O)C=C3)[C@@]3(C)CC[C@@]4([H])[C@@]([H])(CC[C@]5(O)C[C@H](CC[C@]45C)OC(=O)CCCCCCC(=O)N[C@@H](CCC(O)=O)C(N)=O)[C@@]13O2

> <INCHI_IDENTIFIER>
InChI=1S/C37H52N2O10/c1-34-16-13-23(48-32(44)8-6-4-3-5-7-29(40)39-27(33(38)45)10-11-30(41)42)20-36(34,46)18-15-25-24(34)14-17-35(2)26(19-28-37(25,35)49-28)22-9-12-31(43)47-21-22/h9,12,21,23-28,46H,3-8,10-11,13-20H2,1-2H3,(H2,38,45)(H,39,40)(H,41,42)/t23-,24-,25+,26+,27-,28+,34+,35+,36-,37+/m0/s1

> <INCHI_KEY>
TYTKYMAOKJNERH-BHIXHPJESA-N

> <FORMULA>
C37H52N2O10

> <MOLECULAR_WEIGHT>
684.827

> <EXACT_MASS>
684.362195882

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.8112409951092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-carbamoyl-4-{7-[(1R,2S,4R,6S,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl carboxy]heptanamido}butanoic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.4791181993333318

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.539459563300355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.267014595974969

> <JCHEM_PKA_STRONGEST_BASIC>
-1.311122460011695

> <JCHEM_POLAR_SURFACE_AREA>
194.84999999999997

> <JCHEM_REFRACTIVITY>
176.18340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-carbamoyl-4-{7-[(1R,2S,4R,6S,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl carboxy]heptanamido}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0      -4.662   4.805   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -3.141   5.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.617   3.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.586   2.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.062   0.973   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.568   0.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.599   1.797   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.123   3.261   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.044  -0.812   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.046   6.292   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.141   7.538   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -4.285   8.568   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -1.676   7.062   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.996   8.568   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.342   7.832   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -0.342   6.292   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -0.342   9.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.991  10.142   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.325   9.372   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.325  10.912   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.659  10.142   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.992   9.372   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.326  10.142   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.660   9.372   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.993  10.142   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.327   9.372   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.661  10.142   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.994   9.372   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.328  10.142   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.662   9.372   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.995  10.142   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      18.329   9.372   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      19.663  10.142   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.663  11.682   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      20.996  12.452   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      18.329  12.452   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.996   9.372   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.330  10.142   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.664   9.372   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      24.997  10.142   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      23.664   7.832   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.995  11.682   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.660   7.832   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.992   7.832   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.659   7.062   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.325   7.832   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.325   6.292   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.991   7.062   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       0.991   8.602   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0       0.991   5.522   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.342   4.752   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.676   5.522   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.837   3.991   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   52                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   52                                             
CONECT   14   13   11                                                       
CONECT   15   13   16   17   48                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   46                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   31                                                            
CONECT   43   24                                                            
CONECT   44   22   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   19   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   15   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   13    2   53                                             
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
(4S)-4-[(1-Hydroxy-8-{[(1R,2S,4R,6S,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0,.0,.0,]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoate	Generator

Chemical Formula

C₃₇H₅₂N₂O₁₀

Average Mass

684.8270 Da

Monoisotopic Mass

684.36220 Da

IUPAC Name

(4S)-4-carbamoyl-4-{7-[(1R,2S,4R,6S,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl carboxy]heptanamido}butanoic acid

Traditional Name

(4S)-4-carbamoyl-4-{7-[(1R,2S,4R,6S,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl carboxy]heptanamido}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]([H])(C3=COC(=O)C=C3)[C@@]3(C)CC[C@@]4([H])[C@@]([H])(CC[C@]5(O)C[C@H](CC[C@]45C)OC(=O)CCCCCCC(=O)N[C@@H](CCC(O)=O)C(N)=O)[C@@]13O2

InChI Identifier

InChI=1S/C37H52N2O10/c1-34-16-13-23(48-32(44)8-6-4-3-5-7-29(40)39-27(33(38)45)10-11-30(41)42)20-36(34,46)18-15-25-24(34)14-17-35(2)26(19-28-37(25,35)49-28)22-9-12-31(43)47-21-22/h9,12,21,23-28,46H,3-8,10-11,13-20H2,1-2H3,(H2,38,45)(H,39,40)(H,41,42)/t23-,24-,25+,26+,27-,28+,34+,35+,36-,37+/m0/s1

InChI Key

TYTKYMAOKJNERH-BHIXHPJESA-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
Bufo gargarizans	Animalia	KNApSAcK

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
Glutamic acid or derivatives
Naphthopyran
N-acyl-alpha amino acid or derivatives
Naphthalene
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyranone
Fatty acid ester
Fatty acyl
Pyran
Oxane
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactone
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	3.58	ALOGPS
logP	2.48	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	194.85 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	176.18 m³·mol⁻¹	ChemAxon
Polarizability	74.81 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

C00051488

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

163184312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Marinobufagin 3-suberoyl-L-glutamine ester (NP0083363)

MOL for NP0083363 (Marinobufagin 3-suberoyl-L-glutamine ester)

3D MOL for NP0083363 (Marinobufagin 3-suberoyl-L-glutamine ester)

3D SDF for NP0083363 (Marinobufagin 3-suberoyl-L-glutamine ester)

3D-SDF for NP0083363 (Marinobufagin 3-suberoyl-L-glutamine ester)

PDB for NP0083363 (Marinobufagin 3-suberoyl-L-glutamine ester)

3D PDB for NP0083363 (Marinobufagin 3-suberoyl-L-glutamine ester)

SMILES for NP0083363 (Marinobufagin 3-suberoyl-L-glutamine ester)

INCHI for NP0083363 (Marinobufagin 3-suberoyl-L-glutamine ester)

Structure for NP0083363 (Marinobufagin 3-suberoyl-L-glutamine ester)

3D Structure for NP0083363 (Marinobufagin 3-suberoyl-L-glutamine ester)