NP-MRD: Showing NP-Card for Fumitremorgin D (NP0013728)

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Record Information

Version

2.0

Created at

2021-01-05 23:00:23 UTC

Updated at

2021-07-15 17:15:18 UTC

NP-MRD ID

NP0013728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumitremorgin D

Provided By

NPAtlas

Description

Fumitremorgin D is found in Aspergillus fumigatus. Fumitremorgin D was first documented in 2015 (PMID: 25594349). Based on a literature review very few articles have been published on (2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]Icosa-3(11),4(9),5,7-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106583D          

 95101  0  0  0  0            999 V2000
   -5.1006    6.8291    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    6.4175    1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    5.1546    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    4.7379    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    3.4895    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.5523    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.2417    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.8838   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    1.9193   -0.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    2.9621    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    4.2272    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -0.5713   -0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5378   -1.0654    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -1.0389    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7485   -0.5086   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5135   -1.5936    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -1.2815   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.1532   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -1.9023   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -3.3533   -0.9618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8869   -4.5753   -1.2087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9873   -5.2479    0.1581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6494   -4.8189    0.7729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6691   -3.4310    0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -2.1716    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.9993    1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -1.0756    0.9596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3886   -1.2305    2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -1.0741    3.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.2920    0.9150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    0.4310   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    1.3849   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    2.4728    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    1.6035   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    2.9034   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    3.2183   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    4.5358   -3.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.2320   -3.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.9703   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -0.0673   -3.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    0.0083   -3.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.6472   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -0.7499   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -1.5631   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.1678   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -2.4922   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -3.4333   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -2.9148    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -2.0059    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703   -2.4609    2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574   -0.6568    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.2609    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.0910    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    2.0543    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    6.7884   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    6.2492    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    7.8995    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    5.4441    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    3.2129    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    1.8902   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    4.4857    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.6692   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -1.6069    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082   -1.3471   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235   -0.1637   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3548    0.2486   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -2.4513    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -1.8349    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -0.7761    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -3.4729   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -4.3073   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -5.3276   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -4.7782    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -6.3492    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904   -5.0519    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -5.3994    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -0.0861    3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -1.8347    3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -1.1590    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    0.7678    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    3.6580   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    5.1806   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    2.4874   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600   -0.4967   -4.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722   -0.5266   -3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.0437   -4.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -4.4139   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -3.9626    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857   -2.3258    3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -3.5288    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2971   -1.9116    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    0.0396    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    3.0030    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    1.7714    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    2.2173    0.2371 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 11  3  1  0  0  0  0
 27 17  1  0  0  0  0
 42 34  1  0  0  0  0
 52 45  1  0  0  0  0
 10  6  1  0  0  0  0
 24 20  1  0  0  0  0
 30  7  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  0  0  0  0
  9 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  6  0  0  0
 13 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 20 70  1  6  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  1  0  0  0
 35 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 47 87  1  0  0  0  0
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 50 89  1  0  0  0  0
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 50 91  1  0  0  0  0
 51 92  1  0  0  0  0
 54 93  1  0  0  0  0
 54 94  1  0  0  0  0
 54 95  1  0  0  0  0
M  END

     RDKit          3D

 95101  0  0  0  0  0  0  0  0999 V2000
   -5.1006    6.8291    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    6.4175    1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    5.1546    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    4.7379    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    3.4895    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.5523    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.2417    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.8838   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    1.9193   -0.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    2.9621    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    4.2272    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -0.5713   -0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5378   -1.0654    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -1.0389    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7485   -0.5086   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5135   -1.5936    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -1.2815   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.1532   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -1.9023   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -3.3533   -0.9618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8869   -4.5753   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.2479    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -4.8189    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -3.4310    0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -2.1716    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.9993    1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -1.0756    0.9596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3886   -1.2305    2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -1.0741    3.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.2920    0.9150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    0.4310   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    1.3849   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    2.4728    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    1.6035   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    2.9034   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    3.2183   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    4.5358   -3.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.2320   -3.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.9703   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -0.0673   -3.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    0.0083   -3.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.6472   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -0.7499   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -1.5631   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.1678   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -2.4922   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -3.4333   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -2.9148    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042106583D          

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 22 74  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  1  0  0  0
 35 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 47 87  1  0  0  0  0
 48 88  1  0  0  0  0
 50 89  1  0  0  0  0
 50 90  1  0  0  0  0
 50 91  1  0  0  0  0
 51 92  1  0  0  0  0
 54 93  1  0  0  0  0
 54 94  1  0  0  0  0
 54 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(C(=O)C2=C(O[H])C([H])=C(C([H])=C2OC([H])([H])[H])C([H])([H])[H])C(=C1[H])C(=O)O[C@@]1([H])C2=C(N([H])C3=C([H])C(OC([H])([H])[H])=C([H])C([H])=C23)[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])N2C(=O)[C@@]3([H])N(C(=O)[C@@]12OC([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H41N3O11/c1-19(2)13-27-34-32(23-11-10-22(50-4)18-25(23)41-34)36(40(53-7)39(49)42-12-8-9-26(42)37(47)43(27)40)54-38(48)24-16-21(44)17-30(52-6)31(24)35(46)33-28(45)14-20(3)15-29(33)51-5/h10-11,13-18,26-27,36,41,44-45H,8-9,12H2,1-7H3/t26-,27-,36-,40-/m0/s1

> <INCHI_KEY>
JFCHGIIEFAWEJI-BKUUUEHISA-N

> <FORMULA>
C40H41N3O11

> <MOLECULAR_WEIGHT>
739.778

> <EXACT_MASS>
739.274109152

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
77.51472443870504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
5.995198961666668

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.785793406525124

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.114219945213142

> <JCHEM_PKA_STRONGEST_BASIC>
-4.047716753873612

> <JCHEM_POLAR_SURFACE_AREA>
177.16

> <JCHEM_REFRACTIVITY>
196.3978

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95101  0  0  0  0  0  0  0  0999 V2000
   -5.1006    6.8291    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    6.4175    1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    5.1546    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    4.7379    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    3.4895    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.5523    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.2417    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.8838   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    1.9193   -0.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    2.9621    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    4.2272    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -0.5713   -0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5378   -1.0654    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -1.0389    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7485   -0.5086   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5135   -1.5936    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -1.2815   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.1532   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -1.9023   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -3.3533   -0.9618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8869   -4.5753   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.2479    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -4.8189    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -3.4310    0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -2.1716    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.9993    1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -1.0756    0.9596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3886   -1.2305    2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -1.0741    3.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.2920    0.9150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    0.4310   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    1.3849   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    2.4728    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    1.6035   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    2.9034   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    3.2183   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    4.5358   -3.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.2320   -3.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.9703   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -0.0673   -3.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    0.0083   -3.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.6472   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -0.7499   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -1.5631   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.1678   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -2.4922   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -3.4333   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -2.9148    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -2.0059    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703   -2.4609    2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574   -0.6568    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.2609    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.0910    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    2.0543    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    6.7884   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    6.2492    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    7.8995    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    5.4441    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9005    1.8902   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    4.4857    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.6692   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -1.6069    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082   -1.3471   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235   -0.1637   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3548    0.2486   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -2.4513    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -1.8349    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -0.7761    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -3.4729   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -4.3073   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -5.3276   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -4.7782    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -6.3492    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904   -5.0519    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -5.3994    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -0.0861    3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -1.8347    3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -1.1590    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    0.7678    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    3.6580   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    5.1806   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5600   -0.4967   -4.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722   -0.5266   -3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.0437   -4.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -4.4139   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -3.9626    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857   -2.3258    3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -3.5288    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2971   -1.9116    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    0.0396    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    3.0030    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    1.7714    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    2.2173    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
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 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
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 39 40  1  0
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 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 11  3  1  0
 27 17  1  0
 42 34  1  0
 52 45  1  0
 10  6  1  0
 24 20  1  0
 30  7  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  5 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  6
 13 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 20 70  1  6
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 29 77  1  0
 29 78  1  0
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 30 80  1  1
 35 81  1  0
 37 82  1  0
 38 83  1  0
 41 84  1  0
 41 85  1  0
 41 86  1  0
 47 87  1  0
 48 88  1  0
 50 89  1  0
 50 90  1  0
 50 91  1  0
 51 92  1  0
 54 93  1  0
 54 94  1  0
 54 95  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      -5.101   6.829   0.978  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.932   6.418   1.599  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.419   5.155   1.385  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.239   4.738   1.996  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.739   3.490   1.783  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.353   2.552   0.957  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.135   1.242   0.616  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.178   0.884  -0.153  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.022   1.919  -0.326  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.533   2.962   0.350  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.028   4.227   0.572  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.475  -0.571  -0.528  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.538  -1.065   0.391  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.835  -1.039   0.348  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.749  -0.509  -0.659  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.513  -1.594   1.607  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.230  -1.282  -0.267  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.793  -2.153  -1.266  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.057  -1.902  -2.492  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.033  -3.353  -0.962  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.887  -4.575  -1.209  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.987  -5.248   0.158  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.649  -4.819   0.773  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.669  -3.431   0.462  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.478  -2.172   1.083  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.570  -1.999   1.734  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.510  -1.076   0.960  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.389  -1.230   2.022  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.868  -1.074   3.270  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.938   0.292   0.915  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.064   0.431  -0.044  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.936   1.385  -0.310  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.741   2.473   0.427  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.057   1.603  -1.193  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.243   2.903  -1.718  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.205   3.218  -2.639  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.340   4.536  -3.136  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.051   2.232  -3.091  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.908   0.970  -2.613  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.728  -0.067  -3.017  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.790   0.008  -3.909  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.912   0.647  -1.662  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.913  -0.750  -1.188  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.023  -1.563  -1.442  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.059  -1.168  -0.385  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.357  -2.492  -0.216  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.575  -3.433  -0.832  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.430  -2.915   0.566  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.242  -2.006   1.208  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.370  -2.461   2.066  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.957  -0.657   1.050  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.891  -0.261   0.272  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.596   1.091   0.112  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.405   2.054   0.759  0.00  0.00           C+0
HETATM   55  H   UNK     0      -5.017   6.788  -0.140  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.997   6.249   1.238  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.353   7.899   1.245  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.744   5.444   2.639  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.845   3.213   2.301  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.901   1.890  -0.918  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.958   4.486   0.040  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.824  -0.669  -1.559  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.149  -1.607   1.273  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.108  -1.347  -1.353  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.723  -0.164  -0.189  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.355   0.249  -1.334  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.932  -2.451   1.939  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.557  -1.835   1.449  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.482  -0.776   2.356  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.118  -3.473  -1.592  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.880  -4.307  -1.624  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.374  -5.328  -1.872  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.822  -4.778   0.715  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.050  -6.349   0.096  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.590  -5.052   1.853  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.116  -5.399   0.238  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.421  -0.086   3.498  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.121  -1.835   3.560  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.712  -1.159   4.004  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.623   0.768   1.839  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.565   3.658  -1.356  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.947   5.181  -2.664  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.805   2.487  -3.813  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.560  -0.497  -4.857  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.672  -0.527  -3.425  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.184   1.044  -4.034  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.803  -4.414  -0.706  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.639  -3.963   0.664  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.086  -2.326   3.147  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.518  -3.529   1.917  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.297  -1.912   1.909  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.610   0.040   1.569  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.805   3.003   0.810  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.611   1.771   1.817  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.353   2.217   0.237  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   58                                                  
CONECT    5    4    6   59                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   60                                                  
CONECT   10    9   11    6                                                  
CONECT   11   10    3   61                                                  
CONECT   12    8   13   17   62                                             
CONECT   13   12   14   63                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   64   65   66                                             
CONECT   16   14   67   68   69                                             
CONECT   17   12   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24   70                                             
CONECT   21   20   22   71   72                                             
CONECT   22   21   23   73   74                                             
CONECT   23   22   24   75   76                                             
CONECT   24   23   25   20                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30   17                                             
CONECT   28   27   29                                                       
CONECT   29   28   77   78   79                                             
CONECT   30   27   31    7   80                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36   81                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   82                                                       
CONECT   38   36   39   83                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   84   85   86                                             
CONECT   42   39   43   34                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   52                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   87                                                       
CONECT   48   46   49   88                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   89   90   91                                             
CONECT   51   49   52   92                                                  
CONECT   52   51   53   45                                                  
CONECT   53   52   54                                                       
CONECT   54   53   93   94   95                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   35                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
CONECT   89   50                                                            
CONECT   90   50                                                            
CONECT   91   50                                                            
CONECT   92   51                                                            
CONECT   93   54                                                            
CONECT   94   54                                                            
CONECT   95   54                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  202    0
END

RDKit          3D

95101  0  0  0  0  0  0  0  0999 V2000
   -5.1006    6.8291    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    6.4175    1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    5.1546    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    4.7379    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    3.4895    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.5523    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.2417    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.8838   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    1.9193   -0.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    2.9621    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    4.2272    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -0.5713   -0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5378   -1.0654    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -1.0389    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7485   -0.5086   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5135   -1.5936    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -1.2815   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.1532   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -1.9023   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -3.3533   -0.9618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8869   -4.5753   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.2479    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -4.8189    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -3.4310    0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -2.1716    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.9993    1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -1.0756    0.9596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3886   -1.2305    2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -1.0741    3.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.2920    0.9150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    0.4310   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    1.3849   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    2.4728    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    1.6035   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    2.9034   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    3.2183   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    4.5358   -3.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.2320   -3.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.9703   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -0.0673   -3.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    0.0083   -3.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.6472   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -0.7499   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -1.5631   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.1678   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -2.4922   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -3.4333   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -2.9148    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -2.0059    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703   -2.4609    2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574   -0.6568    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.2609    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.0910    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    2.0543    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    6.7884   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    6.2492    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    7.8995    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    5.4441    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    3.2129    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    1.8902   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    4.4857    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.6692   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -1.6069    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082   -1.3471   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235   -0.1637   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3548    0.2486   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -2.4513    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -1.8349    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -0.7761    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -3.4729   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -4.3073   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -5.3276   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -4.7782    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -6.3492    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904   -5.0519    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -5.3994    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -0.0861    3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -1.8347    3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -1.1590    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    0.7678    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    3.6580   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    5.1806   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    2.4874   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600   -0.4967   -4.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722   -0.5266   -3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.0437   -4.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -4.4139   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -3.9626    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857   -2.3258    3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -3.5288    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2971   -1.9116    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    0.0396    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    3.0030    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    1.7714    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    2.2173    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,12S,15S)-1,7-Dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0,.0,.0,]icosa-3(11),4(9),5,7-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid	Generator

Chemical Formula

C₄₀H₄₁N₃O₁₁

Average Mass

739.7780 Da

Monoisotopic Mass

739.27411 Da

IUPAC Name

(1S,2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)C1=C(N2)[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)C2(OC)[C@H]1OC(=O)C1=CC(O)=CC(OC)=C1C(=O)C1=C(O)C=C(C)C=C1OC

InChI Identifier

InChI=1S/C40H41N3O11/c1-19(2)13-27-34-32(23-11-10-22(50-4)18-25(23)41-34)36(40(53-7)39(49)42-12-8-9-26(42)37(47)43(27)40)54-38(48)24-16-21(44)17-30(52-6)31(24)35(46)33-28(45)14-20(3)15-29(33)51-5/h10-11,13-18,26-27,36,41,44-45H,8-9,12H2,1-7H3/t26-,27-,36-,40?/m0/s1

InChI Key

JFCHGIIEFAWEJI-BKUUUEHISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus fumigatus	NPAtlas	25594349

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	3.94	ALOGPS
logP	6	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.11	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	177.16 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	196.4 m³·mol⁻¹	ChemAxon
Polarizability	77.51 Å³	ChemAxon
Number of Rings	7	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

NPA004896

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436824

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liang Z, Zhang T, Zhang X, Zhang J, Zhao C: An alkaloid and a steroid from the endophytic fungus Aspergillus fumigatus. Molecules. 2015 Jan 14;20(1):1424-33. doi: 10.3390/molecules20011424. [PubMed:25594349 ]

Showing NP-Card for Fumitremorgin D (NP0013728)

MOL for NP0013728 (Fumitremorgin D)

3D MOL for NP0013728 (Fumitremorgin D)

3D SDF for NP0013728 (Fumitremorgin D)

3D-SDF for NP0013728 (Fumitremorgin D)

PDB for NP0013728 (Fumitremorgin D)

3D PDB for NP0013728 (Fumitremorgin D)

SMILES for NP0013728 (Fumitremorgin D)

INCHI for NP0013728 (Fumitremorgin D)

Structure for NP0013728 (Fumitremorgin D)

3D Structure for NP0013728 (Fumitremorgin D)