NP-MRD: Showing NP-Card for Aspochalamin A (NP0005685)

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Record Information

Version

2.0

Created at

2020-12-09 02:52:07 UTC

Updated at

2021-07-15 16:52:42 UTC

NP-MRD ID

NP0005685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspochalamin A

Provided By

NPAtlas

Description

(2R)-2-{[(2-{[(3S,4S,6aS,15aR,15bR)-1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)(hydroxy)methylidene]amino}-N-[(E)-2-(1H-indol-3-yl)ethenyl]propanimidic acid belongs to the class of organic compounds known as aspochalasins. These are cytochalasans with a structure in which the hydrogenated isoindole bears a 2-methylpropyl group. Aspochalamin A is found in Aspergillus niveus. Based on a literature review very few articles have been published on (2R)-2-{[(2-{[(3S,4S,6aS,15aR,15bR)-1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)(hydroxy)methylidene]amino}-N-[(E)-2-(1H-indol-3-yl)ethenyl]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

110115  0  0  0  0            999 V2000
   -7.3694    0.8659    2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5195    0.7177    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    1.4932    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    1.3527   -0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1531    2.2968   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    3.1807   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    4.1504   -2.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    3.2104   -1.5323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4377    3.7681   -0.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1149    3.0819    0.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0863    4.0292    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    2.1358    1.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1145    2.4736    2.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.6440    0.7551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0104    0.0309    0.9017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.2871    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -2.3717    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -3.6294    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -3.8612    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -2.7600    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -1.4768    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -0.3894   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    0.7788   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -0.6758   -0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    0.3255   -0.9727 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4833   -0.0789   -2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.6457   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    0.4684    1.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    1.1436   -0.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982    1.4627    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999    0.7133    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    0.9903    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6930    2.0157    1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044    1.8799    2.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5259    0.7844    2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7466    0.1855    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1538   -0.9647    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785   -1.5098    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0710   -0.9271    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754    0.2122    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.0712    1.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3731   -0.6617    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -1.8608    0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -0.0648   -0.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9884   -0.3381   -1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.3401   -2.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707   -0.6130   -2.7327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681   -1.4809   -1.8877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4683   -2.8720   -2.1375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1160   -3.9696   -1.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5744   -4.0346   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -5.2733   -1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763   -0.9523   -0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8592   -0.3108    0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9465    0.1174   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1047    1.8405    2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2299    0.0141    3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4288    0.9722    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2491    2.2331    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.6989    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1967    2.3103   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    4.2483   -3.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    3.7560   -3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832    5.1497   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    2.2348   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    3.8599   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    4.8578   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    3.8664    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    2.5130   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    4.5383    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    2.2230    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    3.2782    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    0.6727   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    0.7487    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.3053    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -4.4950    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -4.8142    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.9389    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.5911   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    1.2987   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    0.8104   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -0.5473   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -0.7606   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379    1.2724   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362    2.2629    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -0.1038   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9788    2.8132    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3030    2.5154    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    0.6718    3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130   -1.4368    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6215   -2.4097    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030   -1.3714   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    0.9109    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -0.5229    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -0.2776   -3.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967   -1.4297   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -3.0596   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -2.9822   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088   -3.9822   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1003   -3.1216   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0428   -4.9706   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6516   -4.1070   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -5.3645   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256   -6.1590   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -5.2608   -2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -1.8425    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781   -1.1223    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4001    1.0438   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7947   -0.6055   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5920    0.4438   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 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
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 42  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54  2  1  0  0  0  0
 44  4  1  0  0  0  0
 21 16  1  0  0  0  0
 40 32  1  0  0  0  0
 53 44  1  0  0  0  0
 40 35  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
  3 59  1  0  0  0  0
  4 60  1  1  0  0  0
  5 61  1  0  0  0  0
  7 62  1  0  0  0  0
  7 63  1  0  0  0  0
  7 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
  9 67  1  0  0  0  0
  9 68  1  0  0  0  0
 10 69  1  6  0  0  0
 11 70  1  0  0  0  0
 12 71  1  1  0  0  0
 13 72  1  0  0  0  0
 14 73  1  6  0  0  0
 15 74  1  0  0  0  0
 17 75  1  0  0  0  0
 18 76  1  0  0  0  0
 19 77  1  0  0  0  0
 20 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 80  1  6  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 47 95  1  0  0  0  0
 48 96  1  6  0  0  0
 49 97  1  0  0  0  0
 49 98  1  0  0  0  0
 50 99  1  1  0  0  0
 51100  1  0  0  0  0
 51101  1  0  0  0  0
 51102  1  0  0  0  0
 52103  1  0  0  0  0
 52104  1  0  0  0  0
 52105  1  0  0  0  0
 53106  1  1  0  0  0
 54107  1  1  0  0  0
 55108  1  0  0  0  0
 55109  1  0  0  0  0
 55110  1  0  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   -7.3694    0.8659    2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5195    0.7177    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    1.4932    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    1.3527   -0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1531    2.2968   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    3.1807   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    4.1504   -2.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    3.2104   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    3.7681   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    3.0819    0.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0863    4.0292    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    2.1358    1.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1145    2.4736    2.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.6440    0.7551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0104    0.0309    0.9017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.2871    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -2.3717    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -3.6294    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -3.8612    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -2.7600    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -1.4768    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -0.3894   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    0.7788   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -0.6758   -0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4833   -0.0789   -2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118043D          

110115  0  0  0  0            999 V2000
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    4.3529    1.2987   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    0.8104   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -0.5473   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -0.7606   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379    1.2724   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362    2.2629    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -0.1038   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9788    2.8132    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3030    2.5154    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    0.6718    3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6516   -4.1070   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -5.3645   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256   -6.1590   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -5.2608   -2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -1.8425    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781   -1.1223    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4001    1.0438   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7947   -0.6055   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5920    0.4438   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 21 16  1  0  0  0  0
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 40 35  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
  3 59  1  0  0  0  0
  4 60  1  1  0  0  0
  5 61  1  0  0  0  0
  7 62  1  0  0  0  0
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  9 68  1  0  0  0  0
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 55110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])\C(=C([H])/[C@@]2([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]([H])(N([H])C(=O)[C@@]23C(=O)C([H])([H])[C@]([H])(N([H])C2=C([H])C([H])=C([H])C([H])=C2C(=O)N([H])[C@@]([H])(C(=O)N([H])C(\[H])=C(/[H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])[H])[C@]1([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)/b18-17+,25-20-/t27-,28-,30+,35+,36+,37-,39+,40+,44-/m1/s1

> <INCHI_KEY>
KEELNIMPYFTRIJ-ZBFZKZRASA-N

> <FORMULA>
C44H55N5O6

> <MOLECULAR_WEIGHT>
749.953

> <EXACT_MASS>
749.415234511

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
85.0965044797864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2-{[(3S,4S,6aS,11R,12S,13S,15aS,15bR)-11,12-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1,15-dioxo-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)formamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]propanamide

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.276704984333331

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.808736863224517

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.231197346957039

> <JCHEM_PKA_STRONGEST_BASIC>
1.97572064271922

> <JCHEM_POLAR_SURFACE_AREA>
172.64999999999998

> <JCHEM_REFRACTIVITY>
216.33830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2-{[(3S,4S,6aS,11R,12S,13S,15aS,15bR)-11,12-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1,15-dioxo-2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)formamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   -7.3694    0.8659    2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5195    0.7177    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    1.4932    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    1.3527   -0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1531    2.2968   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    3.1807   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    4.1504   -2.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    3.2104   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    3.7681   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    3.0819    0.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0863    4.0292    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    2.1358    1.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1145    2.4736    2.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.6440    0.7551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0104    0.0309    0.9017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.2871    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -2.3717    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -3.6294    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -3.8612    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -2.7600    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -1.4768    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -0.3894   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    0.7788   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -0.6758   -0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    0.3255   -0.9727 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4833   -0.0789   -2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.6457   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    0.4684    1.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    1.1436   -0.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982    1.4627    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999    0.7133    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    0.9903    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6930    2.0157    1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044    1.8799    2.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5259    0.7844    2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7466    0.1855    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1538   -0.9647    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785   -1.5098    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0710   -0.9271    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754    0.2122    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.0712    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -0.6617    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -1.8608    0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -0.0648   -0.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9884   -0.3381   -1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.3401   -2.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707   -0.6130   -2.7327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681   -1.4809   -1.8877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4683   -2.8720   -2.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160   -3.9696   -1.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5744   -4.0346   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -5.2733   -1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763   -0.9523   -0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8592   -0.3108    0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9465    0.1174   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1047    1.8405    2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2299    0.0141    3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4288    0.9722    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2491    2.2331    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.6989    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1967    2.3103   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    4.2483   -3.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    3.7560   -3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832    5.1497   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    2.2348   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    3.8599   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    4.8578   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    3.8664    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    2.5130   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    4.5383    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    2.2230    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    3.2782    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    0.6727   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    0.7487    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.3053    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -4.4950    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -4.8142    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.9389    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.5911   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    1.2987   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    0.8104   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -0.5473   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -0.7606   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379    1.2724   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362    2.2629    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -0.1038   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9788    2.8132    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3030    2.5154    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    0.6718    3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6215   -2.4097    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1839    0.9109    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -0.5229    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -0.2776   -3.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967   -1.4297   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -3.0596   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -2.9822   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088   -3.9822   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1003   -3.1216   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0428   -4.9706   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6516   -4.1070   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -5.3645   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256   -6.1590   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -5.2608   -2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -1.8425    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781   -1.1223    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4001    1.0438   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7947   -0.6055   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5920    0.4438   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 10 12  1  0
 12 13  1  0
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 15 16  1  0
 16 17  2  0
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  1 56  1  0
  1 57  1  0
  1 58  1  0
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 51100  1  0
 51101  1  0
 51102  1  0
 52103  1  0
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 53106  1  1
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 55110  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.369   0.866   2.355  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.519   0.718   1.114  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.481   1.493   0.950  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.637   1.353  -0.280  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.153   2.297  -1.249  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.362   3.181  -1.832  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.970   4.150  -2.842  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.946   3.210  -1.532  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.438   3.768  -0.263  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.115   3.082   0.059  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.086   4.029   0.291  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.121   2.136   1.190  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.115   2.474   2.096  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.274   0.644   0.755  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.010   0.031   0.902  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.472  -1.287   0.859  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.257  -2.372   1.268  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.283  -3.629   1.308  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.586  -3.861   0.941  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.311  -2.760   0.530  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.815  -1.477   0.469  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.638  -0.389  -0.070  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.278   0.779  -0.272  0.00  0.00           O+0
HETATM   24  N   UNK     0       3.988  -0.676  -0.405  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.902   0.326  -0.973  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.483  -0.079  -2.283  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.015   0.646  -0.037  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.876   0.468   1.215  0.00  0.00           O+0
HETATM   29  N   UNK     0       7.231   1.144  -0.541  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.298   1.463   0.324  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.400   0.713   0.219  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.531   0.990   1.071  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.693   2.016   1.959  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.904   1.880   2.561  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.526   0.784   2.076  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.747   0.186   2.333  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.154  -0.965   1.690  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.278  -1.510   0.760  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.071  -0.927   0.497  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.675   0.212   1.138  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.537   0.071   1.252  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.373  -0.662   0.292  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.276  -1.861   0.119  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.453  -0.065  -0.601  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.988  -0.338  -1.995  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.815  -0.340  -2.478  0.00  0.00           O+0
HETATM   47  N   UNK     0      -5.171  -0.613  -2.733  0.00  0.00           N+0
HETATM   48  C   UNK     0      -5.968  -1.481  -1.888  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.468  -2.872  -2.138  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.116  -3.970  -1.393  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.574  -4.035  -1.720  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.476  -5.273  -1.894  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.676  -0.952  -0.519  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.859  -0.311   0.101  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.947   0.117  -0.858  0.00  0.00           C+0
HETATM   56  H   UNK     0      -7.105   1.841   2.801  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.230   0.014   3.039  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.429   0.972   2.009  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.249   2.233   1.717  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.628   1.699   0.033  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.197   2.310  -1.520  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.218   4.248  -3.644  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.938   3.756  -3.158  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.083   5.150  -2.373  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.420   2.235  -1.777  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.476   3.860  -2.360  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.125   4.858  -0.437  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.115   3.866   0.582  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.741   2.513  -0.843  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.275   4.538   1.122  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.162   2.223   1.783  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.816   3.278   2.576  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.409   0.673  -0.388  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.779   0.749   1.157  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.274  -2.305   1.599  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.317  -4.495   1.639  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.055  -4.814   0.954  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.361  -2.939   0.231  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.409  -1.591  -0.271  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.353   1.299  -1.108  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.622   0.810  -2.970  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.473  -0.547  -2.219  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.807  -0.761  -2.864  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.338   1.272  -1.569  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.236   2.263   1.027  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.430  -0.104  -0.514  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.979   2.813   2.160  0.00  0.00           H+0
HETATM   88  H   UNK     0      12.303   2.515   3.283  0.00  0.00           H+0
HETATM   89  H   UNK     0      14.385   0.672   3.078  0.00  0.00           H+0
HETATM   90  H   UNK     0      15.113  -1.437   1.894  0.00  0.00           H+0
HETATM   91  H   UNK     0      13.621  -2.410   0.272  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.403  -1.371  -0.236  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.184   0.911   1.751  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.333  -0.523   2.161  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.411  -0.278  -3.667  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.997  -1.430  -2.226  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.702  -3.060  -3.235  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.373  -2.982  -2.101  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.909  -3.982  -0.305  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.100  -3.122  -1.446  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.043  -4.971  -1.325  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.652  -4.107  -2.846  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.453  -5.364  -1.432  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.026  -6.159  -1.567  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.339  -5.261  -2.991  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.379  -1.843   0.096  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.378  -1.122   0.711  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.400   1.044  -0.387  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.795  -0.606  -0.920  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.592   0.444  -1.840  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   54                                                  
CONECT    3    2    4   59                                                  
CONECT    4    3    5   44   60                                             
CONECT    5    4    6   61                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   62   63   64                                             
CONECT    8    6    9   65   66                                             
CONECT    9    8   10   67   68                                             
CONECT   10    9   11   12   69                                             
CONECT   11   10   70                                                       
CONECT   12   10   13   14   71                                             
CONECT   13   12   72                                                       
CONECT   14   12   15   41   73                                             
CONECT   15   14   16   74                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   75                                                  
CONECT   18   17   19   76                                                  
CONECT   19   18   20   77                                                  
CONECT   20   19   21   78                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   79                                                  
CONECT   25   24   26   27   80                                             
CONECT   26   25   81   82   83                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   84                                                  
CONECT   30   29   31   85                                                  
CONECT   31   30   32   86                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   87                                                  
CONECT   34   33   35   88                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   89                                                  
CONECT   37   36   38   90                                                  
CONECT   38   37   39   91                                                  
CONECT   39   38   40   92                                                  
CONECT   40   39   32   35                                                  
CONECT   41   14   42   93   94                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45    4   53                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   95                                                  
CONECT   48   47   49   53   96                                             
CONECT   49   48   50   97   98                                             
CONECT   50   49   51   52   99                                             
CONECT   51   50  100  101  102                                             
CONECT   52   50  103  104  105                                             
CONECT   53   48   54   44  106                                             
CONECT   54   53   55    2  107                                             
CONECT   55   54  108  109  110                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   50                                                            
CONECT  100   51                                                            
CONECT  101   51                                                            
CONECT  102   51                                                            
CONECT  103   52                                                            
CONECT  104   52                                                            
CONECT  105   52                                                            
CONECT  106   53                                                            
CONECT  107   54                                                            
CONECT  108   55                                                            
CONECT  109   55                                                            
CONECT  110   55                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  230    0
END

RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2-{[(3S,4S,6as,15ar,15BR)-1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6ah,9H,10H,11H,12H,13H,14H,15H,15BH-cycloundeca[e]isoindol-13-yl]amino}phenyl)(hydroxy)methylidene]amino}-N-[(e)-2-(1H-indol-3-yl)ethenyl]propanimidate	Generator

Chemical Formula

C₄₄H₅₅N₅O₆

Average Mass

749.9530 Da

Monoisotopic Mass

749.41523 Da

IUPAC Name

(2R)-2-[(2-{[(3S,4S,6aS,11R,12S,13S,15aS,15bR)-11,12-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1,15-dioxo-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)formamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]propanamide

Traditional Name

(2R)-2-[(2-{[(3S,4S,6aS,11R,12S,13S,15aS,15bR)-11,12-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1,15-dioxo-2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)formamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]propanamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2\C=C(C)/CCC(O)C(O)C(CC3=O)NC1=CC=CC=C1C(=O)N[C@H](C)C(=O)N\C=C\C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)/b18-17+,25-20-/t27-,28-,30+,35+,36?,37?,39+,40?,44-/m1/s1

InChI Key

KEELNIMPYFTRIJ-ZBFZKZRASA-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
Aspergillus niveus	NPAtlas	15712664

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspochalasins. These are cytochalasans with a structure in which the hydrogenated isoindole bears a 2-methylpropyl group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cytochalasans

Sub Class

Aspochalasins

Direct Parent

Aspochalasins

Alternative Parents

Substituents

Carbocyclic aspochalasin skeleton
Aspochalasin skeleton
N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Anthranilamide
2-aminobenzamide
Isoindolone
Aminobenzoic acid or derivatives
Aminobenzamide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Isoindole or derivatives
Isoindole
Isoindoline
Indole or derivatives
Indole
Benzoic acid or derivatives
Benzamide
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Secondary aliphatic/aromatic amine
Benzenoid
Substituted pyrrole
2-pyrrolidone
Pyrrolidone
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Carboxamide group
Amino acid or derivatives
1,2-diol
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	4.57	ALOGPS
logP	5.28	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.23	ChemAxon
pKa (Strongest Basic)	1.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	172.65 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	216.34 m³·mol⁻¹	ChemAxon
Polarizability	85.1 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

NPA013388

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28282375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101363436

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aspochalamin A (NP0005685)

MOL for NP0005685 (Aspochalamin A)

3D MOL for NP0005685 (Aspochalamin A)

3D SDF for NP0005685 (Aspochalamin A)

3D-SDF for NP0005685 (Aspochalamin A)

PDB for NP0005685 (Aspochalamin A)

3D PDB for NP0005685 (Aspochalamin A)

SMILES for NP0005685 (Aspochalamin A)

INCHI for NP0005685 (Aspochalamin A)

Structure for NP0005685 (Aspochalamin A)

3D Structure for NP0005685 (Aspochalamin A)