NP-MRD: Showing NP-Card for methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate (NP0254936)

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Record Information

Version

2.0

Created at

2022-09-07 19:15:26 UTC

Updated at

2022-09-07 19:15:26 UTC

NP-MRD ID

NP0254936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate

Description

Methyl (1R,2S,3R,6R,13S,15R,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]Nonadec-11-ene-17-carboxylate belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate is found in Brucea javanica. Based on a literature review very few articles have been published on methyl (1R,2S,3R,6R,13S,15R,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]Nonadec-11-ene-17-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221152D          

 48 53  0  0  1  0            999 V2000
   -0.4916    3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    2.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    1.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8205    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -0.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  6  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48  5  1  1  0  0  0
  8 48  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    5.8373   -3.2307    2.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -3.0584    2.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8775   -1.7142    1.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1253   -2.8802    1.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -3.2847    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1472   -2.3220   -1.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1374   -1.9234   -2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 39  1  0
 39 40  1  0
 28 41  2  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  9  5  1  0
 42 23  1  0
 47  5  1  0
 21  8  1  0
 39 30  1  0
 44  8  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  7 52  1  0
  7 53  1  0
  9 54  1  6
 10 55  1  1
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
 21 65  1  1
 22 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  6
 25 70  1  0
 25 71  1  0
 25 72  1  0
 30 73  1  1
 32 74  1  1
 33 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  6
 36 79  1  0
 37 80  1  1
 38 81  1  0
 39 82  1  1
 40 83  1  0
 41 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  6
 45 89  1  1
 46 90  1  0
 47 91  1  6
 48 92  1  0
M  END


  Mrv1652309072221152D          

 48 53  0  0  1  0            999 V2000
   -0.4916    3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    2.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    1.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8205    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -0.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  6  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48  5  1  1  0  0  0
  8 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]3CC1C(C)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C[C@]1(C)C4[C@@H](O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h8,11-13,15-16,19-26,28,33,36-40H,6-7,9-10H2,1-5H3/t12?,13?,15-,16-,19-,20+,21-,22-,23-,24?,25-,26?,28-,30+,31-,32+/m1/s1

> <INCHI_KEY>
QDQJWSSPAMZRIA-ZTROGVEHSA-N

> <FORMULA>
C32H44O16

> <MOLECULAR_WEIGHT>
684.688

> <EXACT_MASS>
684.262935337

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.11780513421544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,3R,6R,13S,15R,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-11-ene-17-carboxylate

> <JCHEM_LOGP>
-1.9507104016666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720750288512324

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090856189897266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923570979257

> <JCHEM_POLAR_SURFACE_AREA>
245.03999999999996

> <JCHEM_REFRACTIVITY>
156.79640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,3R,6R,13S,15R,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-11-ene-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.918   5.952   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.265   4.452   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.139   3.401   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.487   1.900   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.185   3.977   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.391   2.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.626  -1.407   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.532   1.379   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.158  -0.028   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.690  -0.189   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.253  -1.274   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.879  -2.681   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.974  -3.926   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.411  -2.842   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36   48                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12                                                            
CONECT   14    9   15   16   34                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   17   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   14   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35    8   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   40    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2S,3R,6R,13S,15R,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0,.0,.0,]nonadec-11-ene-17-carboxylic acid	Generator

Chemical Formula

C₃₂H₄₄O₁₆

Average Mass

684.6880 Da

Monoisotopic Mass

684.26294 Da

IUPAC Name

methyl (1R,2S,3R,6R,13S,15R,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-11-ene-17-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]3CC1C(C)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C[C@]1(C)C4[C@@H](O)C2O

InChI Identifier

InChI=1S/C32H44O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h8,11-13,15-16,19-26,28,33,36-40H,6-7,9-10H2,1-5H3/t12?,13?,15-,16-,19-,20+,21-,22-,23-,24?,25-,26?,28-,30+,31-,32+/m1/s1

InChI Key

QDQJWSSPAMZRIA-ZTROGVEHSA-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
Brucea javanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Quassinoids

Alternative Parents

Substituents

Triterpenoid
Naphthopyranone glycoside
C-20 quassinoid skeleton
Quassinoid
Naphthopyranone
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Naphthopyran
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Naphthalene
Tricarboxylic acid or derivatives
Furopyran
Cyclohexenone
Pyranone
Oxepane
Delta_valerolactone
Fatty acid ester
Delta valerolactone
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Monosaccharide
Hydroxy acid
Methyl ester
Tetrahydrofuran
Furan
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2	ChemAxon
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	245.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.8 m³·mol⁻¹	ChemAxon
Polarizability	67.12 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6324806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate (NP0254936)

MOL for NP0254936 (methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D MOL for NP0254936 (methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D SDF for NP0254936 (methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D-SDF for NP0254936 (methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

PDB for NP0254936 (methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D PDB for NP0254936 (methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

SMILES for NP0254936 (methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

INCHI for NP0254936 (methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

Structure for NP0254936 (methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D Structure for NP0254936 (methyl (1r,2s,3r,6r,13s,15r,17s)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)