NP-MRD: Showing NP-Card for Hypogeamicin A (NP0013090)

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Record Information

Version

2.0

Created at

2021-01-05 22:33:47 UTC

Updated at

2021-07-15 17:13:32 UTC

NP-MRD ID

NP0013090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hypogeamicin A

Provided By

NPAtlas

Description

Hypogeamicin A is found in Nonomuraea. Hypogeamicin A was first documented in 2014 (PMID: 25046128). Based on a literature review very few articles have been published on 2-[(1R,3R,4aR,10aS)-4a-{[(1R,3R,4aR,10aS)-9,10a-dihydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106553D          

 99104  0  0  0  0            999 V2000
   -3.2455    2.7483    3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.8038    4.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2366    0.6917    3.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1348    1.3644    1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8823    1.9908    1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    2.8196    0.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4186    4.1738    0.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8080    4.8928    1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    6.1823    2.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.3572    2.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    2.2169   -0.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4053    0.7184   -0.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0656   -0.0048    0.1259 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -0.0939   -0.8977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2843   -1.0964   -2.0500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2812   -2.5190   -1.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4108   -3.3556   -2.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4199   -4.7811   -2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -5.5637   -2.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -5.3185   -2.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.8601   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -2.0328    0.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7219   -2.2609    1.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8957   -3.6472    2.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5296   -4.7103    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.6398   -0.1824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7208   -0.6922   -1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.3466    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.1266    2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    1.7037    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    2.5152    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    2.0658    2.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    3.8012    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    4.2227   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    5.4990   -1.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    6.3808   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    3.3944   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    2.1225   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    1.1921   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.5440   -2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    0.0535   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.5727   -2.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -1.2180   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.9767   -2.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -3.1952   -2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -3.9121   -3.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -5.1614   -3.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -3.6536   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -2.9237   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -3.3955    0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -1.7103   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -0.8792    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -1.4567    1.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    0.5563    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6758    1.0440   -0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    3.6236    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    3.1326    4.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    2.2539    3.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    2.3053    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    1.3449    5.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.0548    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995    0.3453    3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    2.2373    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    2.9658    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    4.0059    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    4.7375   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    6.8769    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    6.4132    3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    2.5234   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    2.5855   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -0.9753   -2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -0.8627   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -2.8296   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -3.1130   -3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -3.1540   -3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -5.3644   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -6.3424   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -2.3341    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -2.2352    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -1.4978    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -3.7892    2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -3.8028    2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -5.6542    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -4.4828    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -5.0309    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018   -1.3204   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    2.6703    2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    4.4799    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    5.8975   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    6.7350    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    7.2838   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    3.7572   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -1.5815   -3.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -5.6244   -4.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -4.9089   -3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -5.8193   -3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -4.6090   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -4.2688    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    1.4377    0.5897 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 12 41  1  0  0  0  0
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 41 43  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54  4  1  0  0  0  0
 54 12  1  0  0  0  0
 26 14  1  0  0  0  0
 38 30  1  0  0  0  0
 51 43  1  0  0  0  0
 39 14  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4 63  1  1  0  0  0
  6 64  1  6  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
  9 67  1  0  0  0  0
  9 68  1  0  0  0  0
 11 69  1  0  0  0  0
 11 70  1  0  0  0  0
 15 71  1  0  0  0  0
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 55 99  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -3.2455    2.7483    3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.8038    4.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.6917    3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    1.3644    1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8823    1.9908    1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    2.8196    0.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4186    4.1738    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    4.8928    1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    6.1823    2.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.3572    2.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    2.2169   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.7184   -0.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0656   -0.0048    0.1259 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -0.0939   -0.8977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2843   -1.0964   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -2.5190   -1.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4108   -3.3556   -2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -4.7811   -2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -5.5637   -2.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -5.3185   -2.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.8601   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -2.0328    0.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7219   -2.2609    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -3.6472    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -4.7103    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.6398   -0.1824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7208   -0.6922   -1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.3466    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.1266    2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    1.7037    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    2.5152    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    2.0658    2.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    3.8012    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    4.2227   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    5.4990   -1.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    6.3808   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    3.3944   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    2.1225   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    1.1921   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.5440   -2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    0.0535   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.5727   -2.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042106553D          

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 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 12 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  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
 45 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54  4  1  0  0  0  0
 54 12  1  0  0  0  0
 26 14  1  0  0  0  0
 38 30  1  0  0  0  0
 51 43  1  0  0  0  0
 39 14  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4 63  1  1  0  0  0
  6 64  1  6  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
  9 67  1  0  0  0  0
  9 68  1  0  0  0  0
 11 69  1  0  0  0  0
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 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
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 22 78  1  1  0  0  0
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 25 85  1  0  0  0  0
 27 86  1  0  0  0  0
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 37 92  1  0  0  0  0
 44 93  1  0  0  0  0
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 47 96  1  0  0  0  0
 48 97  1  0  0  0  0
 50 98  1  0  0  0  0
 55 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@@]3(O[H])[C@]([H])(O[C@]([H])(C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]3(S[C@@]34C(=O)C5=C([H])C(OC([H])([H])[H])=C([H])C(O[H])=C5C(=O)[C@@]3(O[H])[C@]([H])(O[C@]([H])(C([H])([H])C(=O)N([H])[H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)C2=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H44N2O14S/c1-5-7-25-37(49)33(47)29-21(9-17(51-3)11-23(29)41)31(45)35(37,15-19(53-25)13-27(39)43)55-36-16-20(14-28(40)44)54-26(8-6-2)38(36,50)34(48)30-22(32(36)46)10-18(52-4)12-24(30)42/h9-12,19-20,25-26,41-42,49-50H,5-8,13-16H2,1-4H3,(H2,39,43)(H2,40,44)/t19-,20-,25-,26-,35+,36+,37+,38+/m1/s1

> <INCHI_KEY>
BHFIVAGXJHEBFL-IKLOEFKXSA-N

> <FORMULA>
C38H44N2O14S

> <MOLECULAR_WEIGHT>
784.83

> <EXACT_MASS>
784.251325279

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
78.46213735121381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,3R,4aR,10aS)-4a-{[(1R,3R,4aR,10aS)-3-(carbamoylmethyl)-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
2.118180936333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.28310442633654

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.681476717839555

> <JCHEM_PKA_STRONGEST_BASIC>
-1.731986681703222

> <JCHEM_POLAR_SURFACE_AREA>
272.29999999999995

> <JCHEM_REFRACTIVITY>
194.51069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,3R,4aR,10aS)-4a-{[(1R,3R,4aR,10aS)-3-(carbamoylmethyl)-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -3.2455    2.7483    3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.8038    4.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.6917    3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    1.3644    1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8823    1.9908    1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    2.8196    0.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4186    4.1738    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    4.8928    1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    6.1823    2.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.3572    2.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    2.2169   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.7184   -0.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0656   -0.0048    0.1259 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -0.0939   -0.8977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2843   -1.0964   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -2.5190   -1.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4108   -3.3556   -2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8957   -3.6472    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5380   -3.1952   -2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -3.9121   -3.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9332   -3.6536   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0934   -3.3955    0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -1.7103   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -0.8792    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -1.4567    1.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    0.5563    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6758    1.0440   -0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
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  2 59  1  0
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  3 62  1  0
  4 63  1  1
  6 64  1  6
  7 65  1  0
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 36 91  1  0
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 44 93  1  0
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 47 95  1  0
 47 96  1  0
 48 97  1  0
 50 98  1  0
 55 99  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.245   2.748   3.846  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.096   1.804   4.085  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.237   0.692   3.034  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.135   1.364   1.691  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.882   1.991   1.612  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.767   2.820   0.505  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.419   4.174   0.693  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.808   4.893   1.816  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.265   6.182   2.186  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.134   4.357   2.459  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.339   2.217  -0.751  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.405   0.718  -0.535  0.00  0.00           C+0
HETATM   13  S   UNK     0       0.066  -0.005   0.126  0.00  0.00           S+0
HETATM   14  C   UNK     0       1.504  -0.094  -0.898  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.284  -1.096  -2.050  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.281  -2.519  -1.591  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.411  -3.356  -2.878  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.420  -4.781  -2.497  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.227  -5.564  -2.412  0.00  0.00           N+0
HETATM   20  O   UNK     0       2.517  -5.319  -2.241  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.325  -2.860  -0.783  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.570  -2.033   0.293  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.722  -2.261   1.491  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.896  -3.647   2.072  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.530  -4.710   1.088  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.722  -0.640  -0.182  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.721  -0.692  -1.198  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.190   0.347   0.791  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.395   0.127   2.020  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.446   1.704   0.308  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.312   2.515   1.020  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.934   2.066   2.173  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.552   3.801   0.559  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.922   4.223  -0.588  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.166   5.499  -1.039  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.029   6.381  -0.374  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.055   3.394  -1.290  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.813   2.123  -0.841  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.925   1.192  -1.509  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.520   1.544  -2.666  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.949   0.054  -1.757  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.831   0.573  -2.895  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.629  -1.218  -1.627  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.889  -1.977  -2.760  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.538  -3.195  -2.711  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.771  -3.912  -3.890  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.433  -5.161  -3.879  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.933  -3.654  -1.468  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.691  -2.924  -0.313  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.093  -3.396   0.930  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.042  -1.710  -0.387  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.754  -0.879   0.783  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.741  -1.457   1.875  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.513   0.556   0.523  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.676   1.044  -0.121  0.00  0.00           O+0
HETATM   56  H   UNK     0      -2.970   3.624   3.230  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.671   3.133   4.811  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.104   2.254   3.348  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.105   2.305   3.993  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.245   1.345   5.085  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.480  -0.055   3.247  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.300   0.345   3.188  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.856   2.237   1.742  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.344   2.966   0.362  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.501   4.006   0.802  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.234   4.737  -0.258  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.494   6.877   1.454  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.365   6.413   3.190  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.812   2.523  -1.663  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.399   2.586  -0.911  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.213  -0.975  -2.686  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.431  -0.863  -2.668  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.288  -2.830  -1.179  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.381  -3.113  -3.359  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.550  -3.154  -3.549  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.576  -5.364  -3.054  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.104  -6.342  -1.730  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.624  -2.334   0.620  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.638  -2.235   1.149  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.826  -1.498   2.270  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.257  -3.789   2.968  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.970  -3.803   2.368  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.254  -5.654   1.654  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.661  -4.483   0.470  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.380  -5.031   0.453  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.402  -1.320  -0.854  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.559   2.670   2.676  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.229   4.480   1.090  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.993   5.898  -0.166  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.523   6.735   0.567  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.158   7.284  -1.027  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.584   3.757  -2.176  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.559  -1.581  -3.732  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.244  -5.624  -4.870  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.534  -4.909  -3.867  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.147  -5.819  -3.059  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.442  -4.609  -1.431  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.572  -4.269   1.065  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.268   1.438   0.590  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   54   63                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   10                                                  
CONECT    9    8   67   68                                                  
CONECT   10    8                                                            
CONECT   11    6   12   69   70                                             
CONECT   12   11   13   41   54                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   26   39                                             
CONECT   15   14   16   71   72                                             
CONECT   16   15   17   21   73                                             
CONECT   17   16   18   74   75                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   76   77                                                  
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   26   78                                             
CONECT   23   22   24   79   80                                             
CONECT   24   23   25   81   82                                             
CONECT   25   24   83   84   85                                             
CONECT   26   22   27   28   14                                             
CONECT   27   26   86                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   87                                                       
CONECT   33   31   34   88                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   89   90   91                                             
CONECT   37   34   38   92                                                  
CONECT   38   37   39   30                                                  
CONECT   39   38   40   14                                                  
CONECT   40   39                                                            
CONECT   41   12   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51                                                  
CONECT   44   43   45   93                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46   94   95   96                                             
CONECT   48   45   49   97                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   98                                                       
CONECT   51   49   52   43                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55    4   12                                             
CONECT   55   54   99                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   27                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   44                                                            
CONECT   94   47                                                            
CONECT   95   47                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   50                                                            
CONECT   99   55                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
   -3.2455    2.7483    3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.8038    4.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.6917    3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    1.3644    1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8823    1.9908    1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    2.8196    0.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4186    4.1738    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    4.8928    1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    6.1823    2.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.3572    2.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    2.2169   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.7184   -0.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0656   -0.0048    0.1259 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -0.0939   -0.8977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2843   -1.0964   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -2.5190   -1.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4108   -3.3556   -2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -4.7811   -2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -5.5637   -2.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -5.3185   -2.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.8601   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -2.0328    0.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7219   -2.2609    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -3.6472    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -4.7103    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.6398   -0.1824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7208   -0.6922   -1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.3466    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.1266    2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    1.7037    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    2.5152    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    2.0658    2.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    3.8012    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    4.2227   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    5.4990   -1.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    6.3808   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    3.3944   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    2.1225   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    1.1921   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.5440   -2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    0.0535   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.5727   -2.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -1.2180   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.9767   -2.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -3.1952   -2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -3.9121   -3.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -5.1614   -3.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -3.6536   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -2.9237   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -3.3955    0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -1.7103   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -0.8792    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -1.4567    1.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    0.5563    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6758    1.0440   -0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    3.6236    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    3.1326    4.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    2.2539    3.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    2.3053    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    1.3449    5.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.0548    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995    0.3453    3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    2.2373    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    2.9658    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    4.0059    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    4.7375   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    6.8769    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    6.4132    3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    2.5234   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    2.5855   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -0.9753   -2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -0.8627   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -2.8296   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -3.1130   -3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -3.1540   -3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -5.3644   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -6.3424   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -2.3341    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -2.2352    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -1.4978    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -3.7892    2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -3.8028    2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -5.6542    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -4.4828    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -5.0309    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018   -1.3204   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    2.6703    2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    4.4799    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    5.8975   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    6.7350    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    7.2838   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    3.7572   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -1.5815   -3.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -5.6244   -4.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -4.9089   -3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -5.8193   -3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -4.6090   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -4.2688    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    1.4377    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(1R,3R,4AR,10as)-4a-{[(1R,3R,4ar,10as)-9,10a-dihydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]ethanimidate	Generator
2-[(1R,3R,4AR,10as)-4a-{[(1R,3R,4ar,10as)-9,10a-dihydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]ethanimidate	Generator
2-[(1R,3R,4AR,10as)-4a-{[(1R,3R,4ar,10as)-9,10a-dihydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]ethanimidic acid	Generator

Chemical Formula

C₃₈H₄₄N₂O₁₄S

Average Mass

784.8300 Da

Monoisotopic Mass

784.25133 Da

IUPAC Name

2-[(1R,3R,4aR,10aS)-4a-{[(1R,3R,4aR,10aS)-3-(carbamoylmethyl)-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetamide

Traditional Name

2-[(1R,3R,4aR,10aS)-4a-{[(1R,3R,4aR,10aS)-3-(carbamoylmethyl)-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

CCC[C@H]1O[C@H](CC(N)=O)C[C@]2(S[C@]34C[C@@H](CC(N)=O)O[C@H](CCC)[C@]3(O)C(=O)C3=C(O)C=C(OC)C=C3C4=O)C(=O)C3=CC(OC)=CC(O)=C3C(=O)[C@@]12O

InChI Identifier

InChI=1S/C38H44N2O14S/c1-5-7-25-37(49)33(47)29-21(9-17(51-3)11-23(29)41)31(45)35(37,15-19(53-25)13-27(39)43)55-36-16-20(14-28(40)44)54-26(8-6-2)38(36,50)34(48)30-22(32(36)46)10-18(52-4)12-24(30)42/h9-12,19-20,25-26,41-42,49-50H,5-8,13-16H2,1-4H3,(H2,39,43)(H2,40,44)/t19-,20-,25-,26-,35+,36+,37+,38+/m1/s1

InChI Key

BHFIVAGXJHEBFL-IKLOEFKXSA-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
Nonomuraea	NPAtlas	25046128

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	1.42	ALOGPS
logP	2.12	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	272.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.51 m³·mol⁻¹	ChemAxon
Polarizability	78.46 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

NPAtlas ID

NPA007961

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58113309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101913835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Derewacz DK, McNees CR, Scalmani G, Covington CL, Shanmugam G, Marnett LJ, Polavarapu PL, Bachmann BO: Structure and Stereochemical Determination of Hypogeamicins from a Cave-Derived Actinomycete. J Nat Prod. 2014 Aug 22;77(8):1759-63. doi: 10.1021/np400742p. Epub 2014 Jul 21. [PubMed:25046128 ]

Showing NP-Card for Hypogeamicin A (NP0013090)

MOL for NP0013090 (Hypogeamicin A)

3D MOL for NP0013090 (Hypogeamicin A)

3D SDF for NP0013090 (Hypogeamicin A)

3D-SDF for NP0013090 (Hypogeamicin A)

PDB for NP0013090 (Hypogeamicin A)

3D PDB for NP0013090 (Hypogeamicin A)

SMILES for NP0013090 (Hypogeamicin A)

INCHI for NP0013090 (Hypogeamicin A)

Structure for NP0013090 (Hypogeamicin A)

3D Structure for NP0013090 (Hypogeamicin A)