NP-MRD: Showing NP-Card for Phellodonin (NP0009441)

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Record Information

Version

2.0

Created at

2020-12-09 06:49:27 UTC

Updated at

2021-07-15 17:03:16 UTC

NP-MRD ID

NP0009441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phellodonin

Provided By

NPAtlas

Description

3,5,6-Tris(acetyloxy)-4-[(1S,10R)-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-1,11-dioxo-2,9-dioxa-1λ⁵,12-diazatricyclo[8.4.0.0³,⁸]Tetradeca-3(8),4,6,13-tetraen-6-yl]-4'-hydroxy-[1,1'-biphenyl]-2-yl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Phellodonin is found in Phellodon niger. Phellodonin was first documented in 2010 (PMID: 20823596). Based on a literature review very few articles have been published on 3,5,6-tris(acetyloxy)-4-[(1S,10R)-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-1,11-dioxo-2,9-dioxa-1λ⁵,12-diazatricyclo[8.4.0.0³,⁸]Tetradeca-3(8),4,6,13-tetraen-6-yl]-4'-hydroxy-[1,1'-biphenyl]-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

 98102  0  0  0  0            999 V2000
    9.5925   -1.2233    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -0.5307    0.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2039   -1.5460    0.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5076   -2.7090   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -0.9893   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.9641    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -1.4713    2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.4646    0.5764 N   0  3  2  0  0  4  0  0  0  0  0  0
    3.3439    0.2960    1.7190 O   0  5  0  0  0  1  0  0  0  0  0  0
    2.8279   -1.6046    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.4643    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -2.0862    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -1.8274    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.9537    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -0.6211    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    0.6864    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    1.5942    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    1.7944    2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    2.8164    2.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    1.1161    3.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    1.0407    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288    2.3274    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    2.6637    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797    4.0734    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    1.8138    2.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041    0.1454   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    0.5225   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6083    0.5687    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    0.9250    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3520    1.2404   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6859    1.5965   -1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4407    1.1954   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1377    0.8401   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.1440   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377   -2.0490   -0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -2.2830   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583   -3.2448   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -1.6362   -3.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -1.5345   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -2.8440   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -3.8869    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -5.2799    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -3.5945    1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.3267   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -0.5659   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    0.0071   -1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    0.2661   -0.5629 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3026    1.7787   -0.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3227    2.2021    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    2.2747    0.0231 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5728    3.7733    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    0.0176   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    0.2653   -2.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -0.4849   -1.4777 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -0.4803   -2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    0.7534   -3.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427   -0.6627    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -1.4424    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6117   -2.2333   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    0.2935    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334   -0.2052   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -2.0161    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -3.5374   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934   -3.0630   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1717   -2.3084   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -0.9259    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -2.7629    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -2.3302    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    3.3999    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    2.2550    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    3.4562    3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6048    4.2567    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    4.7971    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    4.2222    3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813    0.3235    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6367    0.9623    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0138    2.5429   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7717    1.4389   -2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180    0.8095   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572   -4.1105   -3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7244   -2.7812   -3.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7166   -3.6276   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -5.7457    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -5.8940   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -5.3317   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    0.3808   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    2.2379   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    3.1286    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    2.5242    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    1.4605    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    2.1391   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    1.8347    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    4.2729   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    4.2303    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    4.0306    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    1.2237   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    1.4509   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598    0.5221   -4.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  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
 34 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 14 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54  5  1  0  0  0  0
 47  8  1  0  0  0  0
 45 11  1  0  0  0  0
 39 15  1  0  0  0  0
 33 27  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  1  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  7 66  1  0  0  0  0
 12 67  1  0  0  0  0
 13 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 44 86  1  0  0  0  0
 48 87  1  6  0  0  0
 49 88  1  0  0  0  0
 49 89  1  0  0  0  0
 49 90  1  0  0  0  0
 50 91  1  0  0  0  0
 50 92  1  0  0  0  0
 51 93  1  0  0  0  0
 51 94  1  0  0  0  0
 51 95  1  0  0  0  0
 56 96  1  0  0  0  0
 56 97  1  0  0  0  0
 56 98  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
    9.5925   -1.2233    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -0.5307    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -1.5460    0.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5076   -2.7090   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -0.9893   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.9641    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -1.4713    2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.4646    0.5764 N   0  0  2  0  0  4  0  0  0  0  0  0
    3.3439    0.2960    1.7190 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8279   -1.6046    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.4643    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -2.0862    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -1.8274    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.9537    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -0.6211    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    0.6864    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    1.5942    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    1.7944    2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    2.8164    2.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    1.1161    3.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    1.0407    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288    2.3274    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    2.6637    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797    4.0734    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    1.8138    2.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041    0.1454   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    0.5225   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6083    0.5687    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    0.9250    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3520    1.2404   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6859    1.5965   -1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4407    1.1954   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1377    0.8401   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.1440   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377   -2.0490   -0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -2.2830   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583   -3.2448   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -1.6362   -3.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -1.5345   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -2.8440   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -3.8869    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 93  1  0
 51 94  1  0
 51 95  1  0
 56 96  1  0
 56 97  1  0
 56 98  1  0
M  CHG  2   8   1   9  -1
M  END


  Mrv1652307012120323D          

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 39 15  1  0  0  0  0
 33 27  1  0  0  0  0
  1 57  1  0  0  0  0
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  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
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 56 96  1  0  0  0  0
 56 97  1  0  0  0  0
 56 98  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
NP0009441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(OC(=O)C([H])([H])[H])C(OC(=O)C([H])([H])[H])=C(C2=C([H])C([H])=C3O[N@@+]4([O-])C(O[H])=C(N(OC([H])([H])[H])C(=O)[C@]4(OC3=C2[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(OC(=O)C([H])([H])[H])=C1OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H42N2O15/c1-10-19(3)32-37(47)41(49)39(20(4)11-2,38(48)40(32)50-9)55-29-18-26(14-17-28(29)56-41)31-35(53-23(7)44)33(51-21(5)42)30(25-12-15-27(46)16-13-25)34(52-22(6)43)36(31)54-24(8)45/h12-20,46-47H,10-11H2,1-9H3/t19-,20-,39+,41-/m0/s1

> <INCHI_KEY>
HTWYTTYCIDLWSF-RKFXEXHDSA-N

> <FORMULA>
C39H42N2O15

> <MOLECULAR_WEIGHT>
778.764

> <EXACT_MASS>
778.25851866

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.87624441154595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,10R)-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-11-oxo-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
3.0645534150000007

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.468402176408791

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.68532448820826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.025755063154863

> <JCHEM_POLAR_SURFACE_AREA>
216.71999999999997

> <JCHEM_REFRACTIVITY>
214.6018

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R)-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-11-oxo-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
    9.5925   -1.2233    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  2  0
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 47 46  1  6
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 55 56  1  0
 54  5  1  0
 47  8  1  0
 45 11  1  0
 39 15  1  0
 33 27  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  1
  4 63  1  0
  4 64  1  0
  4 65  1  0
  7 66  1  0
 12 67  1  0
 13 68  1  0
 19 69  1  0
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 24 72  1  0
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 33 79  1  0
 37 80  1  0
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 42 83  1  0
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 44 86  1  0
 48 87  1  6
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 50 91  1  0
 50 92  1  0
 51 93  1  0
 51 94  1  0
 51 95  1  0
 56 96  1  0
 56 97  1  0
 56 98  1  0
M  CHG  2   8   1   9  -1
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       9.592  -1.223   0.446  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.297  -0.531   0.028  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.204  -1.546   0.110  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.508  -2.709  -0.820  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.857  -0.989  -0.175  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.942  -0.964   0.733  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.200  -1.471   2.043  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.631  -0.465   0.576  0.00  0.00           N+1
HETATM    9  O   UNK     0       3.344   0.296   1.719  0.00  0.00           O-1
HETATM   10  O   UNK     0       2.828  -1.605   0.719  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.470  -1.464   0.701  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.551  -2.086   1.512  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.808  -1.827   1.358  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.272  -0.954   0.403  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.670  -0.621   0.219  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.048   0.686   0.552  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.136   1.594   1.028  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.804   1.794   2.339  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.802   2.816   2.705  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.343   1.116   3.231  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.365   1.041   0.389  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.729   2.327   0.717  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.191   2.664   1.970  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.580   4.073   2.314  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.310   1.814   2.885  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.304   0.145  -0.089  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.702   0.523  -0.268  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.608   0.569   0.751  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.909   0.925   0.474  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.352   1.240  -0.794  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.686   1.597  -1.034  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.441   1.195  -1.825  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.138   0.840  -1.549  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.896  -1.144  -0.409  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.838  -2.049  -0.887  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.054  -2.283  -2.235  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.058  -3.245  -2.761  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.350  -1.636  -3.062  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.585  -1.535  -0.259  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.175  -2.844  -0.585  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.323  -3.887   0.312  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.913  -5.280   0.039  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.851  -3.595   1.436  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.332  -0.327  -0.416  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.004  -0.566  -0.281  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.975   0.007  -1.039  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.307   0.266  -0.563  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.303   1.779  -0.325  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.323   2.202   0.708  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.691   2.275   0.023  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.573   3.773   0.241  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.248   0.018  -1.694  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.859   0.265  -2.864  0.00  0.00           O+0
HETATM   54  N   UNK     0       5.552  -0.485  -1.478  0.00  0.00           N+0
HETATM   55  O   UNK     0       6.436  -0.480  -2.481  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.660   0.753  -3.068  0.00  0.00           C+0
HETATM   57  H   UNK     0      10.443  -0.663   0.062  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.591  -1.442   1.519  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.612  -2.233  -0.062  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.040   0.294   0.746  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.433  -0.205  -1.001  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.176  -2.016   1.138  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.040  -3.537  -0.310  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.593  -3.063  -1.336  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.172  -2.308  -1.620  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.899  -0.926   2.542  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.904  -2.763   2.249  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.498  -2.330   2.015  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.449   3.400   1.832  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.112   2.255   3.057  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.104   3.456   3.546  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.605   4.257   1.950  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.857   4.797   1.882  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.568   4.222   3.415  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.281   0.324   1.749  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.637   0.962   1.288  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.014   2.543  -0.991  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.772   1.439  -2.822  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.418   0.810  -2.376  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.557  -4.111  -3.260  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.724  -2.781  -3.518  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.717  -3.628  -1.955  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.393  -5.746   0.906  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.823  -5.894  -0.154  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.297  -5.332  -0.872  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.653   0.381  -1.187  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.031   2.238  -1.296  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.780   3.129   0.338  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.779   2.524   1.675  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.533   1.460   0.840  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.371   2.139  -0.820  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.036   1.835   0.981  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.084   4.273  -0.612  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.599   4.230   0.374  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.038   4.031   1.178  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.628   1.224  -2.741  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.828   1.451  -3.037  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.860   0.522  -4.160  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4    5   62                                             
CONECT    4    3   63   64   65                                             
CONECT    5    3    6   54                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   66                                                       
CONECT    8    6    9   10   47                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11   13   67                                                  
CONECT   13   12   14   68                                                  
CONECT   14   13   15   44                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   69   70   71                                             
CONECT   20   18                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   72   73   74                                             
CONECT   25   23                                                            
CONECT   26   21   27   34                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   75                                                  
CONECT   29   28   30   76                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   77                                                       
CONECT   32   30   33   78                                                  
CONECT   33   32   27   79                                                  
CONECT   34   26   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   80   81   82                                             
CONECT   38   36                                                            
CONECT   39   34   40   15                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   83   84   85                                             
CONECT   43   41                                                            
CONECT   44   14   45   86                                                  
CONECT   45   44   46   11                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   52    8                                             
CONECT   48   47   49   50   87                                             
CONECT   49   48   88   89   90                                             
CONECT   50   48   51   91   92                                             
CONECT   51   50   93   94   95                                             
CONECT   52   47   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55    5                                                  
CONECT   55   54   56                                                       
CONECT   56   55   96   97   98                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    7                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   44                                                            
CONECT   87   48                                                            
CONECT   88   49                                                            
CONECT   89   49                                                            
CONECT   90   49                                                            
CONECT   91   50                                                            
CONECT   92   50                                                            
CONECT   93   51                                                            
CONECT   94   51                                                            
CONECT   95   51                                                            
CONECT   96   56                                                            
CONECT   97   56                                                            
CONECT   98   56                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  204    0
END

RDKit          3D

98102  0  0  0  0  0  0  0  0999 V2000
    9.5925   -1.2233    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -0.5307    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -1.5460    0.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5076   -2.7090   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -0.9893   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.9641    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -1.4713    2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.4646    0.5764 N   0  0  2  0  0  4  0  0  0  0  0  0
    3.3439    0.2960    1.7190 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8279   -1.6046    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.4643    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -2.0862    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -1.8274    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.9537    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -0.6211    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    0.6864    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    1.5942    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    1.7944    2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    2.8164    2.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    1.1161    3.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    1.0407    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288    2.3274    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    2.6637    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797    4.0734    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    1.8138    2.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041    0.1454   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    0.5225   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6083    0.5687    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    0.9250    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3520    1.2404   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6859    1.5965   -1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4407    1.1954   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1377    0.8401   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.1440   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377   -2.0490   -0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -2.2830   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583   -3.2448   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -1.6362   -3.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -1.5345   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -2.8440   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -3.8869    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -5.2799    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -3.5945    1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.3267   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -0.5659   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    0.0071   -1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    0.2661   -0.5629 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3026    1.7787   -0.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3227    2.2021    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    2.2747    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728    3.7733    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    0.0176   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    0.2653   -2.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -0.4849   -1.4777 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -0.4803   -2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    0.7534   -3.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427   -0.6627    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -1.4424    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6117   -2.2333   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    0.2935    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334   -0.2052   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -2.0161    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -3.5374   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934   -3.0630   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1717   -2.3084   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -0.9259    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -2.7629    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -2.3302    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    3.3999    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    2.2550    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    3.4562    3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6048    4.2567    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    4.7971    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    4.2222    3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813    0.3235    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6367    0.9623    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0138    2.5429   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7717    1.4389   -2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180    0.8095   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572   -4.1105   -3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7244   -2.7812   -3.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7166   -3.6276   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -5.7457    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -5.8940   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -5.3317   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    0.3808   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    2.2379   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    3.1286    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    2.5242    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    1.4605    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    2.1391   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    1.8347    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    4.2729   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    4.2303    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    4.0306    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    1.2237   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    1.4509   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598    0.5221   -4.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 14 44  1  0
 44 45  2  0
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 47 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 54  5  1  0
 47  8  1  0
 45 11  1  0
 39 15  1  0
 33 27  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  1
  4 63  1  0
  4 64  1  0
  4 65  1  0
  7 66  1  0
 12 67  1  0
 13 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 28 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
 42 83  1  0
 42 84  1  0
 42 85  1  0
 44 86  1  0
 48 87  1  6
 49 88  1  0
 49 89  1  0
 49 90  1  0
 50 91  1  0
 50 92  1  0
 51 93  1  0
 51 94  1  0
 51 95  1  0
 56 96  1  0
 56 97  1  0
 56 98  1  0
M  CHG  2   8   1   9  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,5,6-Tris(acetyloxy)-4-[(1S,10R)-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-1,11-dioxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0,]tetradeca-3(8),4,6,13-tetraen-6-yl]-4'-hydroxy-[1,1'-biphenyl]-2-yl acetic acid	Generator

Chemical Formula

C₃₉H₄₂N₂O₁₅

Average Mass

778.7640 Da

Monoisotopic Mass

778.25852 Da

IUPAC Name

(1S,10R)-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-11-oxo-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C1=C(O)[N@+]2([O-])OC3=CC=C(C=C3O[C@]2([C@@H](C)CC)C(=O)N1OC)C1=C(OC(C)=O)C(OC(C)=O)=C(C2=CC=C(O)C=C2)C(OC(C)=O)=C1OC(C)=O

InChI Identifier

InChI=1S/C39H42N2O15/c1-10-19(3)32-37(47)41(49)39(20(4)11-2,38(48)40(32)50-9)55-29-18-26(14-17-28(29)56-41)31-35(53-23(7)44)33(51-21(5)42)30(25-12-15-27(46)16-13-25)34(52-22(6)43)36(31)54-24(8)45/h12-20,46-47H,10-11H2,1-9H3/t19-,20-,39+,41-/m0/s1

InChI Key

HTWYTTYCIDLWSF-RKFXEXHDSA-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
Phellodon niger	NPAtlas	20823596

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Biphenyl
Alpha-amino acid or derivatives
Phenol ester
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Alkanolamine
Oxacycle
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Organic nitrogen compound
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.01	ALOGPS
logP	3.06	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	216.72 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	214.6 m³·mol⁻¹	ChemAxon
Polarizability	79.88 Å³	ChemAxon
Number of Rings	5	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

NPA007248

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29355706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46930121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fang ST, Zhang L, Li ZH, Li B, Liu JK: Cyathane diterpenoids and nitrogenous terphenyl derivative from the fruiting bodies of basidiomycete Phellodon niger. Chem Pharm Bull (Tokyo). 2010 Sep;58(9):1176-9. doi: 10.1248/cpb.58.1176. [PubMed:20823596 ]

Showing NP-Card for Phellodonin (NP0009441)

MOL for NP0009441 (Phellodonin)

3D MOL for NP0009441 (Phellodonin)

3D SDF for NP0009441 (Phellodonin)

3D-SDF for NP0009441 (Phellodonin)

PDB for NP0009441 (Phellodonin)

3D PDB for NP0009441 (Phellodonin)

SMILES for NP0009441 (Phellodonin)

INCHI for NP0009441 (Phellodonin)

Structure for NP0009441 (Phellodonin)

3D Structure for NP0009441 (Phellodonin)