NP-MRD: Showing NP-Card for 22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B (NP0013502)

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Record Information

Version

2.0

Created at

2021-01-05 22:50:42 UTC

Updated at

2021-07-15 17:14:39 UTC

NP-MRD ID

NP0013502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B

Provided By

NPAtlas

Description

22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B is found in Aspergillus. 22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B was first documented in 2014 (PMID: 25420212). Based on a literature review very few articles have been published on (1R,2R,4R)-2,4-dimethyl-4-[(E)-2-[(3S,4S)-2,4,5-trihydroxy-3-methoxy-4-phenyl-3,4-dihydroquinolin-6-yl]ethenyl]cyclohexyl (2S)-3-methyl-2-(methylamino)butanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106573D          

 82 85  0  0  0  0            999 V2000
   -8.2114   -0.3760    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357    0.7298    0.7836 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3814    0.4962   -0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9506    0.3859    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    0.5039    1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    0.1673   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.0621   -0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7549    1.1303   -1.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7632   -0.3925   -1.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2704    0.4019    2.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6108   -1.3768   -0.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.9788    1.4748   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8180   -1.2726    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5689   -0.1517    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0184   -1.3525    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -4.2619    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -3.4492    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6950   -1.1477    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -2.4007   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3 38  1  0  0  0  0
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M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -8.2114   -0.3760    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357    0.7298    0.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3814    0.4962   -0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9506    0.3859    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    0.5039    1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    0.1673   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.0621   -0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7549    1.1303   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    1.0153   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -0.3925   -1.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7739   -0.7899   -2.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7571   -3.4492    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174   -2.9836    2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    0.6337    4.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -1.1477    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -2.4007   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -1.3263   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.5687   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -3.3082   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -2.1594    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824    1.3254   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182    2.9773   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4549    3.6577   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947    3.2040    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5461    2.4040   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5558    0.6013   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9461    1.3438   -3.1132 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 38 40  1  0
 36  7  1  0
 19 14  1  0
 28 23  1  0
 34 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  0
 16 57  1  0
 20 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  6
 31 66  1  0
 31 67  1  0
 31 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 36 72  1  6
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  6
 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
M  END


  Mrv1652307042106573D          

 82 85  0  0  0  0            999 V2000
   -8.2114   -0.3760    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357    0.7298    0.7836 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3814    0.4962   -0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9506    0.3859    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    0.5039    1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    0.1673   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.0621   -0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7549    1.1303   -1.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2922    1.0153   -1.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7632   -0.3925   -1.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7739   -0.7899   -2.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.4615   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -0.0475    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -0.0355    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.4390    2.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    0.5092    3.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    0.1040    2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.3756    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.4431    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -0.9056   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -0.8410    0.5683 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7262   -2.0040   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055    0.2322   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    1.5478    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096    2.5269   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.2282   -2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    0.9144   -2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670   -0.0702   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -1.1621    1.5563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6341   -2.3534    2.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6020   -3.3534    1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1575   -0.1206    2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2704    0.4019    2.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    0.2628    3.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.3768   -0.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0197   -1.2933   -0.9456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8916   -2.4048   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6008    1.5577   -1.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2994    2.9446   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9788    1.4748   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8180   -1.2726    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5689   -0.1517    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2443   -0.5958    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0561    1.6375    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235   -0.4658   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.1763    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    0.9785   -2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    2.1379   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.5069   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    1.6174   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.6142   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -1.8840   -2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.2849   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -0.8644   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    0.3433    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    0.7639    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    0.8830    4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -1.1892   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -2.7478    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186    1.8603    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    3.5786   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047    3.0191   -2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    0.6546   -3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153   -1.1033   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -1.3525    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -4.2619    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -3.4492    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174   -2.9836    2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    0.6337    4.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -1.1477    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -2.4007   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -1.3263   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.5687   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -3.3082   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -2.1594    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824    1.3254   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182    2.9773   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4549    3.6577   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947    3.2040    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5461    2.4040   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5558    0.6013   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9461    1.3438   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36  7  1  0  0  0  0
 19 14  1  0  0  0  0
 28 23  1  0  0  0  0
 34 17  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  6  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 20 58  1  0  0  0  0
 22 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  6  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  6  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  6  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(N([H])C(=O)[C@@]([H])(OC([H])([H])[H])[C@]2(O[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C([H])C([H])=C1\C([H])=C(/[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42N2O6/c1-19(2)26(33-5)30(37)40-24-15-17-31(4,18-20(24)3)16-14-21-12-13-23-25(27(21)35)32(38,22-10-8-7-9-11-22)28(39-6)29(36)34-23/h7-14,16,19-20,24,26,28,33,35,38H,15,17-18H2,1-6H3,(H,34,36)/b16-14+/t20-,24-,26+,28-,31-,32+/m1/s1

> <INCHI_KEY>
HXDOHVMCRWLYFS-XCNYLRODSA-N

> <FORMULA>
C32H42N2O6

> <MOLECULAR_WEIGHT>
550.696

> <EXACT_MASS>
550.30428708

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.07171789268549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R)-4-[(E)-2-[(3S,4S)-4,5-dihydroxy-3-methoxy-2-oxo-4-phenyl-1,2,3,4-tetrahydroquinolin-6-yl]ethenyl]-2,4-dimethylcyclohexyl (2S)-3-methyl-2-(methylamino)butanoate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.984681952666666

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.815571156344433

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30673528769549

> <JCHEM_PKA_STRONGEST_BASIC>
6.8575621279628125

> <JCHEM_POLAR_SURFACE_AREA>
117.12

> <JCHEM_REFRACTIVITY>
156.22260000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R)-4-[(E)-2-[(3S,4S)-4,5-dihydroxy-3-methoxy-2-oxo-4-phenyl-1,3-dihydroquinolin-6-yl]ethenyl]-2,4-dimethylcyclohexyl (2S)-3-methyl-2-(methylamino)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -8.2114   -0.3760    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357    0.7298    0.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3814    0.4962   -0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9506    0.3859    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    0.5039    1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    0.1673   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.0621   -0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7549    1.1303   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    1.0153   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -0.3925   -1.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7739   -0.7899   -2.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.4615   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -0.0475    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -0.0355    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.4390    2.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    0.5092    3.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    0.1040    2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.3756    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4825    1.5478    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096    2.5269   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1909    0.9144   -2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670   -0.0702   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -1.1621    1.5563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6341   -2.3534    2.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6020   -3.3534    1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1575   -0.1206    2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2704    0.4019    2.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    0.2628    3.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.3768   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -1.2933   -0.9456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8916   -2.4048   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6008    1.5577   -1.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2994    2.9446   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9788    1.4748   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8180   -1.2726    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5689   -0.1517    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2443   -0.5958    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0561    1.6375    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235   -0.4658   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.1763    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    0.9785   -2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    2.1379   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.5069   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    1.6174   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.6142   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -1.8840   -2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.2849   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -0.8644   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    0.3433    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    0.7639    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    0.8830    4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -1.1892   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -2.7478    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186    1.8603    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    3.5786   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047    3.0191   -2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    0.6546   -3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153   -1.1033   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -1.3525    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -4.2619    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -3.4492    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174   -2.9836    2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    0.6337    4.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -1.1477    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -2.4007   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -1.3263   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.5687   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -3.3082   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -2.1594    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824    1.3254   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182    2.9773   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4549    3.6577   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947    3.2040    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5461    2.4040   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5558    0.6013   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9461    1.3438   -3.1132 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 38 40  1  0
 36  7  1  0
 19 14  1  0
 28 23  1  0
 34 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  7 46  1  1
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 31 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 36 72  1  6
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  6
 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 40 82  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      -8.211  -0.376   1.737  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.236   0.730   0.784  0.00  0.00           N+0
HETATM    3  C   UNK     0      -7.381   0.496  -0.352  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.951   0.386   0.036  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.662   0.504   1.253  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.934   0.167  -0.850  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.563   0.062  -0.547  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.755   1.130  -1.250  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.292   1.015  -1.059  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.763  -0.393  -1.139  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.774  -0.790  -2.596  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.655  -0.462  -0.668  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.014  -0.048   0.521  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.315  -0.036   1.135  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.390   0.439   2.424  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.574   0.509   3.091  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.761   0.104   2.497  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.727  -0.376   1.219  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.492  -0.443   0.533  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.389  -0.906  -0.752  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.957  -0.841   0.568  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.726  -2.004  -0.222  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.406   0.232  -0.388  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.482   1.548   0.009  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.910   2.527  -0.874  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.270   2.228  -2.173  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.191   0.914  -2.560  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.767  -0.070  -1.690  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.041  -1.162   1.556  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.634  -2.353   2.205  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.602  -3.353   1.972  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.157  -0.121   2.581  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.270   0.402   2.832  0.00  0.00           O+0
HETATM   34  N   UNK     0       5.980   0.263   3.261  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.611  -1.377  -0.384  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.020  -1.293  -0.946  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.892  -2.405  -0.402  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.601   1.558  -1.392  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.299   2.945  -0.883  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.979   1.475  -2.006  0.00  0.00           C+0
HETATM   41  H   UNK     0      -7.818  -1.273   1.247  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.569  -0.152   2.620  0.00  0.00           H+0
HETATM   43  H   UNK     0      -9.244  -0.596   2.124  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.056   1.638   1.270  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.723  -0.466  -0.811  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.352   0.176   0.546  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.957   0.979  -2.350  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.164   2.138  -1.040  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.992   1.507  -0.118  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.801   1.617  -1.879  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.226  -0.614  -3.074  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.931  -1.884  -2.651  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.575  -0.285  -3.177  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.385  -0.864  -1.331  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.154   0.343   1.102  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.498   0.764   2.929  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.610   0.883   4.101  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.129  -1.189  -1.311  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.515  -2.748   0.414  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.219   1.860   0.993  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.977   3.579  -0.587  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.605   3.019  -2.843  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.470   0.655  -3.574  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.715  -1.103  -2.023  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.018  -1.353   1.038  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.268  -4.262   2.480  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.757  -3.449   0.886  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.517  -2.984   2.495  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.946   0.634   4.215  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.695  -1.148   0.697  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.202  -2.401  -0.527  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.926  -1.326  -2.040  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.785  -2.569  -1.050  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.254  -3.308  -0.317  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.254  -2.159   0.613  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.882   1.325  -2.234  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.218   2.977  -0.596  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.455   3.658  -1.726  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.895   3.204   0.006  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.546   2.404  -1.797  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.556   0.601  -1.612  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.946   1.344  -3.113  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4   38   45                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   36   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   49   50                                             
CONECT   10    9   11   12   35                                             
CONECT   11   10   51   52   53                                             
CONECT   12   10   13   54                                                  
CONECT   13   12   14   55                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   56                                                  
CONECT   16   15   17   57                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   58                                                       
CONECT   21   18   22   23   29                                             
CONECT   22   21   59                                                       
CONECT   23   21   24   28                                                  
CONECT   24   23   25   60                                                  
CONECT   25   24   26   61                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   28   63                                                  
CONECT   28   27   23   64                                                  
CONECT   29   21   30   32   65                                             
CONECT   30   29   31                                                       
CONECT   31   30   66   67   68                                             
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   17   69                                                  
CONECT   35   10   36   70   71                                             
CONECT   36   35   37    7   72                                             
CONECT   37   36   73   74   75                                             
CONECT   38    3   39   40   76                                             
CONECT   39   38   77   78   79                                             
CONECT   40   38   80   81   82                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
   -8.2114   -0.3760    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,2R,4R)-2,4-Dimethyl-4-[(e)-2-[(3S,4S)-2,4,5-trihydroxy-3-methoxy-4-phenyl-3,4-dihydroquinolin-6-yl]ethenyl]cyclohexyl (2S)-3-methyl-2-(methylamino)butanoic acid	Generator
22-O-(N-Me-L-valyl)-21-epi-aflaquinolone b	MeSH

Chemical Formula

C₃₂H₄₂N₂O₆

Average Mass

550.6960 Da

Monoisotopic Mass

550.30429 Da

IUPAC Name

(1R,2R,4R)-4-[(E)-2-[(3S,4S)-4,5-dihydroxy-3-methoxy-2-oxo-4-phenyl-1,2,3,4-tetrahydroquinolin-6-yl]ethenyl]-2,4-dimethylcyclohexyl (2S)-3-methyl-2-(methylamino)butanoate

Traditional Name

(1R,2R,4R)-4-[(E)-2-[(3S,4S)-4,5-dihydroxy-3-methoxy-2-oxo-4-phenyl-1,3-dihydroquinolin-6-yl]ethenyl]-2,4-dimethylcyclohexyl (2S)-3-methyl-2-(methylamino)butanoate

CAS Registry Number

Not Available

SMILES

CN[C@@H](C(C)C)C(=O)O[C@@H]1CC[C@](C)(C[C@H]1C)\C=C\C1=C(O)C2=C(NC(=O)[C@@H](OC)[C@]2(O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C32H42N2O6/c1-19(2)26(33-5)30(37)40-24-15-17-31(4,18-20(24)3)16-14-21-12-13-23-25(27(21)35)32(38,22-10-8-7-9-11-22)28(39-6)29(36)34-23/h7-14,16,19-20,24,26,28,33,35,38H,15,17-18H2,1-6H3,(H,34,36)/b16-14+/t20-,24-,26+,28-,31-,32+/m1/s1

InChI Key

HXDOHVMCRWLYFS-XCNYLRODSA-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	NPAtlas	25420212

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	4.36	ALOGPS
logP	4.98	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	6.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.22 m³·mol⁻¹	ChemAxon
Polarizability	62.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012268

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34981556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101893728

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen M, Shao CL, Meng H, She ZG, Wang CY: Anti-respiratory syncytial virus prenylated dihydroquinolone derivatives from the gorgonian-derived fungus Aspergillus sp. XS-20090B15. J Nat Prod. 2014 Dec 26;77(12):2720-4. doi: 10.1021/np500650t. Epub 2014 Nov 24. [PubMed:25420212 ]

Showing NP-Card for 22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B (NP0013502)

MOL for NP0013502 (22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B)

3D MOL for NP0013502 (22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B)

3D SDF for NP0013502 (22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B)

3D-SDF for NP0013502 (22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B)

PDB for NP0013502 (22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B)

3D PDB for NP0013502 (22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B)

SMILES for NP0013502 (22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B)

INCHI for NP0013502 (22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B)

Structure for NP0013502 (22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B)

3D Structure for NP0013502 (22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B)