NP-MRD: Showing NP-Card for Diaporisoindole C (NP0017040)

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Record Information

Version

2.0

Created at

2021-01-06 01:52:03 UTC

Updated at

2021-07-15 17:24:23 UTC

NP-MRD ID

NP0017040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diaporisoindole C

Provided By

NPAtlas

Description

Diaporisoindole C is found in Diaporthe. Diaporisoindole C was first documented in 2017 (PMID: 28961015). Based on a literature review very few articles have been published on 3,3'-bis[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4,4'-bis(3-methylbut-2-en-1-yl)-[1,1'-biisoindolylidene]-7,7'-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107243D          

114121  0  0  0  0            999 V2000
   -5.0735    0.2711   -5.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.2720   -4.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095    0.6032   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -1.4042   -4.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -2.2279   -2.9174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8390   -2.2975   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -2.5772   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -2.2693   -3.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -1.7053   -2.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.4228   -2.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.4587   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -1.7608   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.3924   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -1.4707    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   -2.4719    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431   -2.6147    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1855   -3.7175    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6461   -1.7360    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805   -0.7176    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465   -0.5802    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    0.4667    1.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    1.3205    2.8381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5868    0.9305    4.2084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0116    1.9982    5.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.3555    4.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    0.8721    4.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717    1.5038    2.8237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1602    0.2028    2.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.9094    0.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.8984   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -0.5777    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.2766    0.3981 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.6150    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    0.7026    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    1.7556    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    1.7320    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542    2.9325    1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    0.5129    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -0.5915    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -0.5625    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -1.6903    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.9397    0.0758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4187   -3.8853    1.1998 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0079   -4.3035    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355   -3.4570    2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -5.0788    0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826   -2.6837   -0.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6026   -1.8902    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.4736   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    2.6163   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    3.3071   -1.5572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7690    4.3892   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    4.7981   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    4.2307   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    5.8477    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    3.1517   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    2.6122   -2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.4060   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.9766   -1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.9055   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0865    0.6319   -5.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    1.0414   -5.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085   -0.6112   -6.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    0.3651   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    1.6792   -3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426    0.6059   -3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -1.9453   -5.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -1.5469   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -3.1933   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -3.0245   -4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -2.4994   -4.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -1.5697   -3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -3.2648   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6957   -4.1286    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9152   -3.3919   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645   -4.5489   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5808   -1.7869    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    2.3174    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176    1.9983    5.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    1.6609    6.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    2.9868    4.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798   -1.2469    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.2012    5.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -0.5639    5.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.9769    5.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437    1.9127    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    2.2187    3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    2.7017    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117    3.3615    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    2.6514    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    3.7245    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    0.3911    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -3.3744   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -3.4682    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -4.9236    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -4.8897    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -2.4677    2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565   -3.5888    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -4.2175    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133   -5.1151   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -3.5962   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -2.0551   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    3.7212   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    2.6414   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    4.8271    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    3.1949   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    4.2643   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    4.8759   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    5.5272    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808    5.8729    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    6.8021    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    4.0363   -2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    2.9881   -2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    1.3053   -2.2207 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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 23 26  1  6  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 29  2  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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  6  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  3  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 50 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 12  6  1  0  0  0  0
 20 14  1  0  0  0  0
 60 31  1  0  0  0  0
 30 11  1  0  0  0  0
 40 34  1  0  0  0  0
 60 49  1  0  0  0  0
 28 19  1  0  0  0  0
 48 39  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  3 66  1  0  0  0  0
  4 67  1  0  0  0  0
  5 68  1  0  0  0  0
  5 69  1  0  0  0  0
  7 70  1  0  0  0  0
  8 71  1  0  0  0  0
 10 72  1  0  0  0  0
 15 73  1  0  0  0  0
 17 74  1  0  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 18 77  1  0  0  0  0
 22 78  1  6  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 25 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 35 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 42 93  1  6  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 46100  1  0  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
 51103  1  0  0  0  0
 51104  1  0  0  0  0
 52105  1  0  0  0  0
 54106  1  0  0  0  0
 54107  1  0  0  0  0
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 55109  1  0  0  0  0
 55110  1  0  0  0  0
 55111  1  0  0  0  0
 56112  1  0  0  0  0
 57113  1  0  0  0  0
 59114  1  0  0  0  0
M  END

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
   -5.0735    0.2711   -5.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.2720   -4.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095    0.6032   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -1.4042   -4.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -2.2279   -2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -2.2975   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -2.5772   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -2.2693   -3.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -1.7053   -2.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.4228   -2.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.4587   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -1.7608   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.3924   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -1.4707    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   -2.4719    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431   -2.6147    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1855   -3.7175    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6461   -1.7360    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805   -0.7176    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465   -0.5802    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    0.4667    1.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    1.3205    2.8381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5868    0.9305    4.2084 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107243D          

114121  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0017040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C2=C1\C(N=C2C1=C([H])C(=C([H])C2=C1O[C@@]([H])(C([H])([H])O2)C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C1/N=C(C2=C(C([H])=C([H])C(O[H])=C12)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C([H])C(=C([H])C2=C1O[C@@]([H])(C([H])([H])O2)C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H54N2O8/c1-25(2)11-13-29-15-17-33(53)41-39(29)43(31-19-27(5)21-35-47(31)59-37(23-57-35)49(7,8)55)51-45(41)46-42-34(54)18-16-30(14-12-26(3)4)40(42)44(52-46)32-20-28(6)22-36-48(32)60-38(24-58-36)50(9,10)56/h11-12,15-22,37-38,53-56H,13-14,23-24H2,1-10H3/t37-,38-/m0/s1

> <INCHI_KEY>
HDRUNFXHQOQTHT-UWXQCODUSA-N

> <FORMULA>
C50H54N2O8

> <MOLECULAR_WEIGHT>
810.988

> <EXACT_MASS>
810.388016707

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
91.64315183684059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-3,3'-bis[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4,4'-bis(3-methylbut-2-en-1-yl)-[1,1'-biisoindolylidene]-7,7'-diol

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
9.21067488133333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.533219872326406

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.925341760200578

> <JCHEM_PKA_STRONGEST_BASIC>
3.180521256468152

> <JCHEM_POLAR_SURFACE_AREA>
142.56

> <JCHEM_REFRACTIVITY>
238.31700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-3,3'-bis[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4,4'-bis(3-methylbut-2-en-1-yl)-[1,1'-biisoindolylidene]-7,7'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
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   -6.5645   -4.5489   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5808   -1.7869    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    2.3174    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176    1.9983    5.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    1.6609    6.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    2.9868    4.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798   -1.2469    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.2012    5.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -0.5639    5.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.9769    5.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437    1.9127    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    2.2187    3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    2.7017    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117    3.3615    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    2.6514    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    3.7245    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    0.3911    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -3.3744   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -3.4682    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -4.9236    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -4.8897    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -2.4677    2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565   -3.5888    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -4.2175    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133   -5.1151   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -3.5962   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -2.0551   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    3.7212   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    2.6414   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    4.8271    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    3.1949   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    4.2643   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    4.8759   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    5.5272    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808    5.8729    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    6.8021    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    4.0363   -2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    2.9881   -2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    1.3053   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
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 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  6
 22 27  1  0
 27 28  1  0
 13 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  6
 42 47  1  0
 47 48  1  0
 33 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 53 55  1  0
 50 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 12  6  1  0
 20 14  1  0
 60 31  1  0
 30 11  1  0
 40 34  1  0
 60 49  1  0
 28 19  1  0
 48 39  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  5 68  1  0
  5 69  1  0
  7 70  1  0
  8 71  1  0
 10 72  1  0
 15 73  1  0
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 22 78  1  6
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 24 80  1  0
 24 81  1  0
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 26 85  1  0
 27 86  1  0
 27 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 42 93  1  6
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 44 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
 46100  1  0
 47101  1  0
 47102  1  0
 51103  1  0
 51104  1  0
 52105  1  0
 54106  1  0
 54107  1  0
 54108  1  0
 55109  1  0
 55110  1  0
 55111  1  0
 56112  1  0
 57113  1  0
 59114  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      -5.074   0.271  -5.796  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.038  -0.272  -4.378  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.609   0.603  -3.338  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.507  -1.404  -4.167  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.298  -2.228  -2.917  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.839  -2.297  -2.615  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.064  -2.577  -3.750  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.724  -2.269  -3.705  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.170  -1.705  -2.573  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.165  -1.423  -2.594  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.970  -1.459  -1.476  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.339  -1.761  -1.468  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.784  -1.392  -0.123  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.151  -1.471   0.378  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.017  -2.472   0.042  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.243  -2.615   0.648  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.186  -3.717   0.271  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.646  -1.736   1.634  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.781  -0.718   1.989  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.547  -0.580   1.383  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.706   0.467   1.802  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.054   1.321   2.838  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.587   0.931   4.208  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.012   1.998   5.243  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.170  -0.356   4.726  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.198   0.872   4.296  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.572   1.504   2.824  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.160   0.203   2.986  0.00  0.00           O+0
HETATM   29  N   UNK     0      -1.786  -0.909   0.572  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.600  -0.898  -0.141  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.664  -0.578   0.143  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.870  -0.277   0.398  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.655   0.615   0.132  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.054   0.703   0.542  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.747   1.756   0.991  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.035   1.732   1.480  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.754   2.933   1.945  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.698   0.513   1.524  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.012  -0.592   1.073  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.735  -0.563   0.595  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.056  -1.690   0.159  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.664  -2.940   0.076  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.419  -3.885   1.200  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.008  -4.303   1.425  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.035  -3.457   2.527  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.136  -5.079   0.862  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.183  -2.684  -0.076  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.603  -1.890   1.060  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.889   1.474  -0.728  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.232   2.616  -1.416  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.477   3.307  -1.557  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.769   4.389  -0.596  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.049   4.798  -0.547  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.104   4.231  -1.389  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.389   5.848   0.479  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.174   3.152  -2.202  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.051   2.612  -2.284  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.321   1.406  -1.536  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.602   0.977  -1.696  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.657   0.906  -0.816  0.00  0.00           C+0
HETATM   61  H   UNK     0      -6.087   0.632  -5.996  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.322   1.041  -5.972  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.909  -0.611  -6.471  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.364   0.365  -2.305  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.315   1.679  -3.504  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.743   0.606  -3.498  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.084  -1.945  -5.062  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.751  -1.547  -2.163  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.687  -3.193  -3.041  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.499  -3.025  -4.633  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.161  -2.499  -4.613  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.822  -1.570  -3.332  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.735  -3.265  -0.664  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.696  -4.129   1.174  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.915  -3.392  -0.509  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.564  -4.549  -0.150  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.581  -1.787   2.134  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.629   2.317   2.601  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.118   1.998   5.392  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.562   1.661   6.206  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.628   2.987   4.981  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.980  -1.247   4.134  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.229  -0.201   5.031  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.649  -0.564   5.719  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.983   0.977   5.279  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.844   1.913   1.831  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.943   2.219   3.568  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.226   2.702   1.079  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.312   3.361   1.074  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.512   2.651   2.711  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.089   3.724   2.301  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.698   0.391   1.890  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.382  -3.374  -0.903  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.307  -3.468   1.579  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.998  -4.924   2.365  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.662  -4.890   0.541  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.741  -2.468   2.873  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.157  -3.589   2.535  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.660  -4.218   3.282  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.313  -5.115  -0.094  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.743  -3.596  -0.217  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.289  -2.055  -0.973  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.530   3.721  -2.618  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.394   2.641  -1.561  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.040   4.827   0.039  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.345   3.195  -1.164  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.804   4.264  -2.471  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.010   4.876  -1.256  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.872   5.527   1.405  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.481   5.873   0.611  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.971   6.802   0.109  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.388   4.036  -2.759  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.857   2.988  -2.862  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.343   1.305  -2.221  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   64   65   66                                             
CONECT    4    2    5   67                                                  
CONECT    5    4    6   68   69                                             
CONECT    6    5    7   12                                                  
CONECT    7    6    8   70                                                  
CONECT    8    7    9   71                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   72                                                       
CONECT   11    9   12   30                                                  
CONECT   12   11   13    6                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   73                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   74   75   76                                             
CONECT   18   16   19   77                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   14                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27   78                                             
CONECT   23   22   24   25   26                                             
CONECT   24   23   79   80   81                                             
CONECT   25   23   82   83   84                                             
CONECT   26   23   85                                                       
CONECT   27   22   28   86   87                                             
CONECT   28   27   19                                                       
CONECT   29   13   30                                                       
CONECT   30   29   31   11                                                  
CONECT   31   30   32   60                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   49                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   88                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   89   90   91                                             
CONECT   38   36   39   92                                                  
CONECT   39   38   40   48                                                  
CONECT   40   39   41   34                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47   93                                             
CONECT   43   42   44   45   46                                             
CONECT   44   43   94   95   96                                             
CONECT   45   43   97   98   99                                             
CONECT   46   43  100                                                       
CONECT   47   42   48  101  102                                             
CONECT   48   47   39                                                       
CONECT   49   33   50   60                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52  103  104                                             
CONECT   52   51   53  105                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53  106  107  108                                             
CONECT   55   53  109  110  111                                             
CONECT   56   50   57  112                                                  
CONECT   57   56   58  113                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58  114                                                       
CONECT   60   58   31   49                                                  
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    5                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72   10                                                            
CONECT   73   15                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   22                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   35                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   42                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   51                                                            
CONECT  104   51                                                            
CONECT  105   52                                                            
CONECT  106   54                                                            
CONECT  107   54                                                            
CONECT  108   54                                                            
CONECT  109   55                                                            
CONECT  110   55                                                            
CONECT  111   55                                                            
CONECT  112   56                                                            
CONECT  113   57                                                            
CONECT  114   59                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  242    0
END

RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₅₀H₅₄N₂O₈

Average Mass

810.9880 Da

Monoisotopic Mass

810.38802 Da

IUPAC Name

(E)-3,3'-bis[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4,4'-bis(3-methylbut-2-en-1-yl)-[1,1'-biisoindolylidene]-7,7'-diol

Traditional Name

(E)-3,3'-bis[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4,4'-bis(3-methylbut-2-en-1-yl)-[1,1'-biisoindolylidene]-7,7'-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2C(=NC(=C3N=C(C4=C(CC=C(C)C)C=CC(O)=C34)C3=CC(C)=CC4=C3O[C@@H](CO4)C(C)(C)O)C2=C(O)C=C1)C1=CC(C)=CC2=C1O[C@@H](CO2)C(C)(C)O

InChI Identifier

InChI=1S/C50H54N2O8/c1-25(2)11-13-29-15-17-33(53)41-39(29)43(31-19-27(5)21-35-47(31)59-37(23-57-35)49(7,8)55)51-45(41)46-42-34(54)18-16-30(14-12-26(3)4)40(42)44(52-46)32-20-28(6)22-36-48(32)60-38(24-58-36)50(9,10)56/h11-12,15-22,37-38,53-56H,13-14,23-24H2,1-10H3/t37-,38-/m0/s1

InChI Key

HDRUNFXHQOQTHT-UWXQCODUSA-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
Diaporthe	NPAtlas	28961015

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	7.3	ALOGPS
logP	9.21	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	238.32 m³·mol⁻¹	ChemAxon
Polarizability	91.64 Å³	ChemAxon
Number of Rings	8	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

NPA023879

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cui H, Lin Y, Luo M, Lu Y, Huang X, She Z: Diaporisoindoles A-C: Three Isoprenylisoindole Alkaloid Derivatives from the Mangrove Endophytic Fungus Diaporthe sp. SYSU-HQ3. Org Lett. 2017 Oct 20;19(20):5621-5624. doi: 10.1021/acs.orglett.7b02748. Epub 2017 Sep 29. [PubMed:28961015 ]

Showing NP-Card for Diaporisoindole C (NP0017040)

MOL for NP0017040 (Diaporisoindole C)

3D MOL for NP0017040 (Diaporisoindole C)

3D SDF for NP0017040 (Diaporisoindole C)

3D-SDF for NP0017040 (Diaporisoindole C)

PDB for NP0017040 (Diaporisoindole C)

3D PDB for NP0017040 (Diaporisoindole C)

SMILES for NP0017040 (Diaporisoindole C)

INCHI for NP0017040 (Diaporisoindole C)

Structure for NP0017040 (Diaporisoindole C)

3D Structure for NP0017040 (Diaporisoindole C)