NP-MRD: Showing NP-Card for malycorin C (NP0037582)

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Record Information

Version

2.0

Created at

2021-06-20 20:28:25 UTC

Updated at

2021-06-30 00:09:51 UTC

NP-MRD ID

NP0037582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

malycorin C

Provided By

JEOL Database JEOL Logo

Description

malycorin C is found in Lycopodium phlegmaria and Phlegmariurus varius. malycorin C was first documented in 2008 (Hirasawa, Y.,et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122283D          

 80 84  0  0  0  0            999 V2000
    2.2552    3.8992   -3.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    3.0566   -3.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.7335   -3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    1.1891   -4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.1932   -4.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.7830   -4.5730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3484   -1.2850   -3.3127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9282   -0.1651   -2.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.9611   -2.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.6197   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.3184   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7333    1.2901    0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4143    2.5586    0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    3.6811    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    4.8970    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    3.7093   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0087    0.2842    0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    1.1564    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    1.5916   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    1.5456    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -1.5548    1.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7700   -1.9850    1.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8468   -1.4431    3.0161 N   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3792   -1.5626    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2871   -3.5955    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -2.3841    2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -2.8405    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    0.3048    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -2.3718   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -1.2360   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.1299    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -1.5302    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -3.4241    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -2.8993    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678   -0.0521    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.9364    4.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.3644    5.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    1.4540    4.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 23  1  0  0  0  0
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 20 22  2  0  0  0  0
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  6  5  1  0  0  0  0
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M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    2.2552    3.8992   -3.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    3.0566   -3.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.7335   -3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    1.1891   -4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.1932   -4.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.7830   -4.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -1.2850   -3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.1651   -2.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.9611   -2.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.6197   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.3184   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3736    0.3644    5.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    1.4540    4.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    2.1756    3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    1.8630    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.0462    3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -2.0962   -4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -1.1220   -3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    2.3550   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 11  1  0
 11 12  1  0
 12 17  1  0
 27 26  1  0
 37 36  1  0
 36  5  2  0
  8  9  2  0
 38 39  1  0
 10  8  1  0
  3  2  1  0
 27 28  1  0
 26 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
  5  4  1  0
 17 18  1  0
  2  1  1  0
 18 23  1  0
 33 32  1  0
 26 25  1  6
 23 25  1  0
  7  6  1  0
 23 24  1  0
  4  3  2  0
 17 53  1  1
 27 64  1  1
 33 34  1  0
 18 19  1  0
 32 31  1  0
 19 20  1  0
 35 34  1  0
 20 21  1  0
 35 26  1  0
 20 22  2  0
 11 10  1  0
  3 38  1  0
 12 13  1  0
  6  5  1  0
 13 14  1  0
 38 37  2  0
 14 15  1  0
  8  7  1  0
 14 16  2  0
 35 17  1  0
 35 77  1  1
  7 46  1  0
  7 47  1  0
  6 44  1  0
  6 45  1  0
  4 43  1  0
 37 79  1  0
 36 78  1  0
 39 80  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 33 73  1  0
 33 74  1  0
 32 71  1  0
 32 72  1  0
 34 75  1  0
 34 76  1  0
 11 48  1  6
 12 49  1  6
 30 69  1  0
 30 70  1  0
 29 67  1  0
 29 68  1  0
 28 65  1  0
 28 66  1  0
 18 54  1  1
 23 58  1  6
 25 62  1  0
 25 63  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
M  END


  Mrv1652306202122283D          

 80 84  0  0  0  0            999 V2000
    2.2552    3.8992   -3.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    3.0566   -3.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.7335   -3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    1.1891   -4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.1932   -4.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.7830   -4.5730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3484   -1.2850   -3.3127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9282   -0.1651   -2.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.9611   -2.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.6197   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.3184   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7333    1.2901    0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4143    2.5586    0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    3.6811    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    4.8970    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    3.7093   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.8754    1.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0259   -0.1653    1.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0087    0.2842    0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    1.1564    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    1.5916   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    1.5456    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -1.5548    1.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6255   -2.6098    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.9850    1.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8673   -0.8844    2.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6243   -0.4360    0.7428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4262   -1.5979    0.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3626   -2.2202    1.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6416   -2.5561    2.4644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8468   -1.4431    3.0161 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7298   -0.4494    3.6526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9706    0.7194    4.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0642    1.3826    3.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1260    0.3228    2.6613 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8429   -1.0240   -4.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -0.4841   -3.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    0.8835   -3.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    1.3908   -3.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    4.8811   -3.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    3.5158   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    4.0325   -4.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    1.8200   -4.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -1.6226   -5.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -0.0498   -5.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -1.9326   -3.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -1.8680   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.9068   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    1.4320   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665    4.9076    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    5.7938    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    4.9044   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.7787    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -0.2792    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    2.1403    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    0.7175   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    2.2474   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.5626    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -2.6873    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -2.3602    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -3.5955    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -2.3841    2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -2.8405    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    0.3048    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -2.3718   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -1.2360   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.1299    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -1.5302    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -3.4241    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -2.8993    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678   -0.0521    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.9364    4.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.3644    5.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    1.4540    4.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    2.1756    3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    1.8630    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.0462    3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -2.0962   -4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -1.1220   -3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    2.3550   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 27 26  1  0  0  0  0
 37 36  1  0  0  0  0
 36  5  2  0  0  0  0
  8  9  2  0  0  0  0
 38 39  1  0  0  0  0
 10  8  1  0  0  0  0
  3  2  1  0  0  0  0
 27 28  1  0  0  0  0
 26 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
  5  4  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  0  0  0  0
 18 23  1  0  0  0  0
 33 32  1  0  0  0  0
 26 25  1  6  0  0  0
 23 25  1  0  0  0  0
  7  6  1  0  0  0  0
 23 24  1  0  0  0  0
  4  3  2  0  0  0  0
 17 53  1  1  0  0  0
 27 64  1  1  0  0  0
 33 34  1  0  0  0  0
 18 19  1  0  0  0  0
 32 31  1  0  0  0  0
 19 20  1  0  0  0  0
 35 34  1  0  0  0  0
 20 21  1  0  0  0  0
 35 26  1  0  0  0  0
 20 22  2  0  0  0  0
 11 10  1  0  0  0  0
  3 38  1  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
 13 14  1  0  0  0  0
 38 37  2  0  0  0  0
 14 15  1  0  0  0  0
  8  7  1  0  0  0  0
 14 16  2  0  0  0  0
 35 17  1  0  0  0  0
 35 77  1  1  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  4 43  1  0  0  0  0
 37 79  1  0  0  0  0
 36 78  1  0  0  0  0
 39 80  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 11 48  1  6  0  0  0
 12 49  1  6  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 18 54  1  1  0  0  0
 23 58  1  6  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]34N(C([H])([H])C([H])([H])C([H])([H])[C@]13[H])C([H])([H])C([H])([H])C([H])([H])[C@]24[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO8/c1-17-16-30-21-7-5-13-31(30)14-6-8-22(30)28(29(38-19(3)33)26(21)27(17)37-18(2)32)39-25(35)12-10-20-9-11-23(34)24(15-20)36-4/h9,11,15,17,21-22,26-29,34H,5-8,10,12-14,16H2,1-4H3/t17-,21+,22+,26-,27+,28-,29-,30+/m0/s1

> <INCHI_KEY>
PBYMARWOXNZTME-WCRQNPOGSA-N

> <FORMULA>
C30H41NO8

> <MOLECULAR_WEIGHT>
543.657

> <EXACT_MASS>
543.283217284

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.14642232290499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,10S,11S,12S,13S,14R,15S)-12,14-bis(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl 3-(4-hydroxy-3-methoxyphenyl)propanoate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.961277771359903

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95830342499984

> <JCHEM_PKA_STRONGEST_BASIC>
8.398675834651282

> <JCHEM_POLAR_SURFACE_AREA>
111.6

> <JCHEM_REFRACTIVITY>
141.71189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10S,11S,12S,13S,14R,15S)-12,14-bis(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl 3-(4-hydroxy-3-methoxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    2.2552    3.8992   -3.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    3.0566   -3.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.7335   -3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    1.1891   -4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.1932   -4.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.7830   -4.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -1.2850   -3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.1651   -2.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.9611   -2.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.6197   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.3184   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7333    1.2901    0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4143    2.5586    0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    3.6811    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    4.8970    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    3.7093   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.8754    1.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0259   -0.1653    1.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0087    0.2842    0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    1.1564    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    1.5916   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    1.5456    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -1.5548    1.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6255   -2.6098    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.9850    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.8844    2.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6243   -0.4360    0.7428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4262   -1.5979    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -2.2202    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416   -2.5561    2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468   -1.4431    3.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -0.4494    3.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.7194    4.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    1.3826    3.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    0.3228    2.6613 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8429   -1.0240   -4.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -0.4841   -3.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    0.8835   -3.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    1.3908   -3.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    4.8811   -3.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    3.5158   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    4.0325   -4.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    1.8200   -4.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -1.6226   -5.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -0.0498   -5.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -1.9326   -3.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -1.8680   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.9068   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    1.4320   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665    4.9076    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    5.7938    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    4.9044   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.7787    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -0.2792    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    2.1403    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    0.7175   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    2.2474   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.5626    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -2.6873    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -2.3602    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -3.5955    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -2.3841    2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -2.8405    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    0.3048    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -2.3718   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -1.2360   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.1299    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -1.5302    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -3.4241    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -2.8993    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678   -0.0521    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.9364    4.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.3644    5.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    1.4540    4.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    2.1756    3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    1.8630    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.0462    3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -2.0962   -4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -1.1220   -3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    2.3550   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 11  1  0
 11 12  1  0
 12 17  1  0
 27 26  1  0
 37 36  1  0
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  8  9  2  0
 38 39  1  0
 10  8  1  0
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 26 31  1  0
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  5  4  1  0
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  7  6  1  0
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 33 34  1  0
 18 19  1  0
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 19 20  1  0
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 20 21  1  0
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  8  7  1  0
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 33 73  1  0
 33 74  1  0
 32 71  1  0
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 34 75  1  0
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 11 48  1  6
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 30 69  1  0
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 24 59  1  0
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 24 61  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.255   3.899  -3.348  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.385   3.057  -3.560  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.114   1.734  -3.799  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.860   1.189  -4.076  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.714  -0.193  -4.290  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.352  -0.783  -4.573  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.348  -1.285  -3.313  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.928  -0.165  -2.482  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.185   0.961  -2.882  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.179  -0.620  -1.220  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.781   0.318  -0.308  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.733   1.290   0.289  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.414   2.559   0.482  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.670   3.681   0.279  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.512   4.897   0.514  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.510   3.709  -0.040  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.109   0.875   1.647  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.026  -0.165   1.519  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.009   0.284   0.567  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.943   1.156   1.043  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.852   1.592  -0.062  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.026   1.546   2.199  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.531  -1.555   1.091  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.626  -2.610   1.316  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.770  -1.985   1.798  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.867  -0.884   2.034  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.624  -0.436   0.743  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.426  -1.598   0.127  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.363  -2.220   1.158  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.642  -2.556   2.464  0.00  0.00           C+0
HETATM   31  N   UNK     0      -2.847  -1.443   3.016  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.730  -0.449   3.653  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.971   0.719   4.273  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.064   1.383   3.246  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.126   0.323   2.661  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.843  -1.024  -4.220  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.100  -0.484  -3.956  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.223   0.884  -3.753  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.466   1.391  -3.488  0.00  0.00           O+0
HETATM   40  H   UNK     0       2.625   4.881  -3.038  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.615   3.516  -2.548  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.691   4.032  -4.277  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.978   1.820  -4.136  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.478  -1.623  -5.269  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.267  -0.050  -5.105  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.185  -1.933  -3.598  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.345  -1.868  -2.696  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.508   0.907  -0.888  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.061   1.432  -0.453  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.867   4.908   1.548  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.910   5.794   0.342  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.355   4.904  -0.182  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.336   1.779   2.086  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.506  -0.279   2.502  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.699   2.140   0.359  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.242   0.718  -0.590  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.308   2.247  -0.744  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.379  -1.563   0.012  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.892  -2.687   2.375  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.533  -2.360   0.756  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.287  -3.595   0.979  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.487  -2.384   2.785  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.177  -2.841   1.248  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.375   0.305   1.053  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.758  -2.372  -0.267  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.018  -1.236  -0.723  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.811  -3.130   0.743  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.191  -1.530   1.356  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.992  -3.424   2.305  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.375  -2.899   3.206  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.468  -0.052   2.946  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.299  -0.936   4.455  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.374   0.364   5.122  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.681   1.454   4.669  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.482   2.176   3.730  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.679   1.863   2.480  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.550  -0.046   3.526  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.751  -2.096  -4.378  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.978  -1.122  -3.908  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.328   2.355  -3.406  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   38                                                  
CONECT    4    5    3   43                                                  
CONECT    5   36    4    6                                                  
CONECT    6    7    5   44   45                                             
CONECT    7    6    8   46   47                                             
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   27   12   10   48                                             
CONECT   12   11   17   13   49                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   50   51   52                                             
CONECT   16   14                                                            
CONECT   17   12   18   53   35                                             
CONECT   18   17   23   19   54                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   55   56   57                                             
CONECT   22   20                                                            
CONECT   23   18   25   24   58                                             
CONECT   24   23   59   60   61                                             
CONECT   25   26   23   62   63                                             
CONECT   26   27   31   25   35                                             
CONECT   27   11   26   28   64                                             
CONECT   28   27   29   65   66                                             
CONECT   29   30   28   67   68                                             
CONECT   30   31   29   69   70                                             
CONECT   31   26   30   32                                                  
CONECT   32   33   31   71   72                                             
CONECT   33   32   34   73   74                                             
CONECT   34   33   35   75   76                                             
CONECT   35   34   26   17   77                                             
CONECT   36   37    5   78                                                  
CONECT   37   36   38   79                                                  
CONECT   38   39    3   37                                                  
CONECT   39   38   80                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   39                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    2.2552    3.8992   -3.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    3.0566   -3.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.7335   -3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    1.1891   -4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.1932   -4.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.7830   -4.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -1.2850   -3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.1651   -2.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.9611   -2.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.6197   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.3184   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7333    1.2901    0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4143    2.5586    0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₁NO₈

Average Mass

543.6570 Da

Monoisotopic Mass

543.28322 Da

IUPAC Name

(1R,2R,10S,11S,12S,13S,14R,15S)-12,14-bis(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl 3-(4-hydroxy-3-methoxyphenyl)propanoate

Traditional Name

(1R,2R,10S,11S,12S,13S,14R,15S)-12,14-bis(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl 3-(4-hydroxy-3-methoxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]34N(C([H])([H])C([H])([H])C([H])([H])[C@]13[H])C([H])([H])C([H])([H])C([H])([H])[C@]24[H]

InChI Identifier

InChI=1S/C30H41NO8/c1-17-16-30-21-7-5-13-31(30)14-6-8-22(30)28(29(38-19(3)33)26(21)27(17)37-18(2)32)39-25(35)12-10-20-9-11-23(34)24(15-20)36-4/h9,11,15,17,21-22,26-29,34H,5-8,10,12-14,16H2,1-4H3/t17-,21+,22+,26-,27+,28-,29-,30+/m0/s1

InChI Key

PBYMARWOXNZTME-WCRQNPOGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phlegmariurus phlegmaria	JEOL database	Hirasawa, Y.,et al, Chem. Pharm. Bull. 56, 1473(2008)
Phlegmariurus varius	LOTUS Database	35616633

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	3.5	ALOGPS
logP	2.96	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	8.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.71 m³·mol⁻¹	ChemAxon
Polarizability	57.15 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Hirasawa, Y.,et al. (2008). Hirasawa, Y.,et al, Chem. Pharm. Bull. 56, 1473(2008). Chem. Pharm. Bull..

Showing NP-Card for malycorin C (NP0037582)

MOL for NP0037582 (malycorin C)

3D MOL for NP0037582 (malycorin C)

3D SDF for NP0037582 (malycorin C)

3D-SDF for NP0037582 (malycorin C)

PDB for NP0037582 (malycorin C)

3D PDB for NP0037582 (malycorin C)

SMILES for NP0037582 (malycorin C)

INCHI for NP0037582 (malycorin C)

Structure for NP0037582 (malycorin C)

3D Structure for NP0037582 (malycorin C)