NP-MRD: Showing NP-Card for (12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone (NP0326755)

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Record Information

Version

2.0

Created at

2022-09-12 08:39:08 UTC

Updated at

2022-09-12 08:39:09 UTC

NP-MRD ID

NP0326755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone

Description

N-Methyltrenudone belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone is found in Mallotus nudiflorus. Based on a literature review very few articles have been published on N-Methyltrenudone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210392D          

 54 58  0  0  0  0            999 V2000
   13.3064    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495    0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1269    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6509    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2360   -0.8599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6094   -1.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2482   -1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4333   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681   -2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2777   -0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7454   -0.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5568    0.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387   -0.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7248   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837    1.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -0.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8790   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840   -2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973   -1.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391   -2.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -1.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    1.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    1.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -0.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    1.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    2.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206    3.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549    2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088    2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0018    3.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3170    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7047    2.2913    0.0000 C   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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
    0.1340    7.0710    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    6.0162    0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2580    2.8982    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    1.9263    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0936    1.4383    1.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    1.9437    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.7906    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    0.0522    1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1537    0.4865   -0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4950    1.8640   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -0.0333   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -0.2940   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    0.4367   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -1.6460   -1.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076   -1.9000   -3.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266   -2.8399   -0.9306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3304   -3.7411   -1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -2.8290    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -2.7018    1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1245   -2.3111    1.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1563   -0.5037    2.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9042   -0.9428   -2.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -0.2203   -3.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.0933   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.0325   -2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.2385   -2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    2.8949   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    3.8169   -1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2514    2.9155    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    3.0695    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    4.4730    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
 45 44  1  0
 44 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 52  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  1
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 26 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
 38 44  1  0
  4  5  1  0
 28 10  1  0
 33 30  1  0
 43 36  1  0
 46 90  1  0
 46 91  1  0
 46 92  1  0
 44 89  1  1
 47 93  1  0
 48 94  1  0
 49 95  1  0
 51 96  1  0
 51 97  1  0
 51 98  1  0
 52 99  1  1
 54100  1  0
 54101  1  0
 54102  1  0
  6 59  1  0
 11 60  1  0
 11 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  1
 22 70  1  0
 22 71  1  0
 22 72  1  0
 26 73  1  1
 27 74  1  0
 27 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  1
 34 80  1  1
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  6
 37 85  1  0
 37 86  1  0
 39 87  1  0
 42 88  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
M  END


  Mrv1652309122210392D          

 54 58  0  0  0  0            999 V2000
   13.3064    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495    0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1269    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6509    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2360   -0.8599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6094   -1.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2482   -1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4333   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681   -2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2777   -0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7454   -0.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5568    0.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387   -0.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7248   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837    1.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -0.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8790   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840   -2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973   -1.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391   -2.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -1.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    1.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    1.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -0.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    1.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    2.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206    3.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549    2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088    2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0018    3.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3170    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7047    2.2913    0.0000 C   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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1\C=C/C=C(C)\C(OC)C2=CC(N3CC(=O)C(C)(O)C(=O)N(C)C(C)C(=O)OC(CC3=O)C3(C)OC3C(C)C3CC1(O)N=C(O)O3)=C(Cl)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C37H48ClN3O13/c1-18-11-10-12-26(50-8)37(48)16-24(52-34(46)39-37)19(2)31-36(5,54-31)27-15-28(43)41(22-13-21(30(18)51-9)14-23(49-7)29(22)38)17-25(42)35(4,47)33(45)40(6)20(3)32(44)53-27/h10-14,19-20,24,26-27,30-31,47-48H,15-17H2,1-9H3,(H,39,46)/b12-10-,18-11-

> <INCHI_KEY>
AAJDLBBDZUKPEN-QGZZTLNLSA-N

> <FORMULA>
C37H48ClN3O13

> <MOLECULAR_WEIGHT>
778.25

> <EXACT_MASS>
777.2875663

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.75061554947206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12Z,14Z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1^{6,10}.1^{17,21}.0^{2,4}]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone

> <JCHEM_LOGP>
3.0218166829999973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.146606106630626

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.665532770816111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1683254836637027

> <JCHEM_POLAR_SURFACE_AREA>
206.48999999999995

> <JCHEM_REFRACTIVITY>
192.44429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12Z,14Z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1^{6,10}.1^{17,21}.0^{2,4}]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      24.839   2.557   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      24.172   1.168   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      22.637   1.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.748   2.326   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.186   2.297   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.582   0.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.386  -0.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.949  -0.350   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      22.841  -1.605   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0      19.804  -2.104   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      20.997  -3.146   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.476  -3.364   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.794  -4.745   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.631  -1.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.185  -0.423   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.058  -1.280   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.547  -0.727   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.839   0.785   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      16.126  -1.372   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.286  -2.904   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.366  -0.985   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.095  -1.854   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.608   0.570   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.343   2.087   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.337  -0.762   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.174  -2.525   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.574  -3.370   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.184  -3.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.264  -4.538   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.808  -3.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.887  -4.499   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.953  -4.680   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.272  -3.299   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.172  -2.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.852  -2.901   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.636  -0.582   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.578   0.692   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.108   2.196   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.542   3.628   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       9.549   2.387   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       8.549   1.191   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.031   1.447   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.100  -0.260   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.145   3.437   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.044   4.513   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.425   6.005   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.352   4.494   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.849   5.051   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.443   5.079   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.971   4.612   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.670   5.984   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.258   3.641   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      20.370   4.707   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      21.849   4.277   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   10   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   30   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   44                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36                                                       
CONECT   44   38   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    5   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈ClN₃O₁₃

Average Mass

778.2500 Da

Monoisotopic Mass

777.28757 Da

IUPAC Name

(12Z,14Z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1^{6,10}.1^{17,21}.0^{2,4}]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1\C=C/C=C(C)\C(OC)C2=CC(N3CC(=O)C(C)(O)C(=O)N(C)C(C)C(=O)OC(CC3=O)C3(C)OC3C(C)C3CC1(O)N=C(O)O3)=C(Cl)C(OC)=C2

InChI Identifier

InChI=1S/C37H48ClN3O13/c1-18-11-10-12-26(50-8)37(48)16-24(52-34(46)39-37)19(2)31-36(5,54-31)27-15-28(43)41(22-13-21(30(18)51-9)14-23(49-7)29(22)38)17-25(42)35(4,47)33(45)40(6)20(3)32(44)53-27/h10-14,19-20,24,26-27,30-31,47-48H,15-17H2,1-9H3,(H,39,46)/b12-10-,18-11-

InChI Key

AAJDLBBDZUKPEN-QGZZTLNLSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Trewia nudiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Anisole
Alkyl aryl ether
1,3-oxazinane
Acyloin
Aryl chloride
Aryl halide
Benzenoid
Oxazinane
Carbamic acid ester
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxamide group
Carboxylic acid ester
Cyclic ketone
Ketone
Lactam
Lactone
Carbonic acid derivative
Monocarboxylic acid or derivatives
Alkanolamine
Ether
Oxirane
Dialkyl ether
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organochloride
Carbonyl group
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.02	ChemAxon
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	206.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	192.44 m³·mol⁻¹	ChemAxon
Polarizability	77.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4585506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5477781

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone (NP0326755)

MOL for NP0326755 ((12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

3D MOL for NP0326755 ((12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

3D SDF for NP0326755 ((12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

3D-SDF for NP0326755 ((12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

PDB for NP0326755 ((12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

3D PDB for NP0326755 ((12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

SMILES for NP0326755 ((12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

INCHI for NP0326755 ((12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

Structure for NP0326755 ((12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

3D Structure for NP0326755 ((12z,14z)-20-chloro-8,10,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)