NP-MRD: Showing NP-Card for methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate (NP0278458)

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Record Information

Version

2.0

Created at

2022-09-09 03:29:36 UTC

Updated at

2022-09-09 03:29:36 UTC

NP-MRD ID

NP0278458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate

Description

Methyl (1R,2R,6R,7R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-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,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate is found in Brucea javanica. Based on a literature review very few articles have been published on methyl (1R,2R,6R,7R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205292D          

 47 52  0  0  1  0            999 V2000
   -1.6589   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -2.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5640   -0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.0430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3855    0.7968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9363    1.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    2.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    0.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2045    0.9722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4627    1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    3.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    3.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5629    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -0.6531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1316   -1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -2.0631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3633   -2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -2.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.9294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9914   -2.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2368   -0.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5280    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -1.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4576   -0.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1571   -1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -0.5309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4698   -1.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0840   -1.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4689   -2.3782    0.0000 O   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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
  5 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
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 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
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 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  6  0  0  0
 25 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43  8  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
    7.6392   -2.9686    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -2.5449    1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9077    0.1899   -0.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2808    1.2007    0.8210 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0678   -0.4364    0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9501    1.6732    0.2132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4237    2.6853    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3714    4.3746   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    6.2526    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.4467    0.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3149    0.7582   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    2.0734   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
  7 51  1  0
  7 52  1  0
 14 56  1  1
 13 54  1  0
 13 55  1  0
  9 53  1  1
 15 57  1  6
 22 65  1  1
 24 66  1  0
 24 67  1  0
 24 68  1  0
 27 69  1  6
 29 70  1  6
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  6
 33 75  1  0
 34 76  1  1
 35 77  1  0
 36 78  1  1
 37 79  1  0
 40 80  1  0
 40 81  1  0
 42 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  1
 44 86  1  6
 45 87  1  0
 46 88  1  6
 47 89  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
M  END


  Mrv1652309092205292D          

 47 52  0  0  1  0            999 V2000
   -1.6589   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -2.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5640   -0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.0430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3855    0.7968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9363    1.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    2.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    0.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2045    0.9722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4627    1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    3.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    3.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5629    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -0.6531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1316   -1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -2.0631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3633   -2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -2.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.9294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9914   -2.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -1.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5738   -1.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368   -0.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5280    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -1.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576   -0.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1571   -1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -0.5309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4698   -1.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0840   -1.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4689   -2.3782    0.0000 O   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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
  5 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  6  0  0  0
 25 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43  8  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0278458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12OC[C@@]34[C@H]1CC(=O)O[C@@H]3[C@@H]([C@H]1C(C)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O)C(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O15/c1-11(2)6-13(34)18-19-12(3)24(47-28-22(39)21(38)20(37)15(9-33)45-28)14(35)8-30(19,4)25-23(40)26(41)32(29(42)43-5)16-7-17(36)46-27(18)31(16,25)10-44-32/h6,15-16,18-23,25-28,33,37-41H,7-10H2,1-5H3/t15-,16-,18-,19-,20-,21+,22-,23-,25-,26+,27-,28+,30+,31+,32+/m1/s1

> <INCHI_KEY>
HLZQXVVKGNJRRF-DYPPXPMASA-N

> <FORMULA>
C32H42O15

> <MOLECULAR_WEIGHT>
666.673

> <EXACT_MASS>
666.252370652

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.26805543085125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,6R,7R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate

> <JCHEM_LOGP>
-2.199508464

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.72370966693152

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.092101645559497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092358264492

> <JCHEM_POLAR_SURFACE_AREA>
235.80999999999997

> <JCHEM_REFRACTIVITY>
156.42270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,6R,7R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.097  -4.039   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.171  -2.808   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.642  -2.995   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.039  -4.412   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.284  -1.764   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.053  -1.163   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.257   0.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.795   0.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.586   1.487   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.748   2.783   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.211   2.707   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.648   3.985   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.434   1.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.675   0.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.115   1.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.597   3.277   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.105   3.591   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.571   4.426   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.053   5.889   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.561   6.203   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.028   7.037   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.131   0.664   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.651   0.914   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.194   2.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.627  -0.278   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.146  -0.028   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.122  -1.219   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.579  -2.660   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.555  -3.851   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.011  -5.292   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.492  -5.542   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.075  -3.601   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.051  -4.793   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.618  -2.161   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.138  -1.911   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.642  -0.969   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.186   0.471   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.083  -1.719   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.059  -2.910   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.564  -1.968   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.588  -0.777   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.027  -2.211   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.055  -0.991   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.744  -2.489   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.890  -3.518   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.296  -2.958   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.875  -4.439   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14   46                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14   43                                             
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    5    8                                                  
CONECT   15    9   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23   41                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   22   42   43                                             
CONECT   42   41                                                            
CONECT   43   41    8   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    5   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2R,6R,7R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylic acid	Generator

Chemical Formula

C₃₂H₄₂O₁₅

Average Mass

666.6730 Da

Monoisotopic Mass

666.25237 Da

IUPAC Name

methyl (1R,2R,6R,7R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12OC[C@@]34[C@H]1CC(=O)O[C@@H]3[C@@H]([C@H]1C(C)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O)C(=O)C=C(C)C

InChI Identifier

InChI=1S/C32H42O15/c1-11(2)6-13(34)18-19-12(3)24(47-28-22(39)21(38)20(37)15(9-33)45-28)14(35)8-30(19,4)25-23(40)26(41)32(29(42)43-5)16-7-17(36)46-27(18)31(16,25)10-44-32/h6,15-16,18-23,25-28,33,37-41H,7-10H2,1-5H3/t15-,16-,18-,19-,20-,21+,22-,23-,25-,26+,27-,28+,30+,31+,32+/m1/s1

InChI Key

HLZQXVVKGNJRRF-DYPPXPMASA-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
C-20 quassinoid skeleton
Quassinoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Naphthopyran
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Naphthalene
Furopyran
Beta-hydroxy acid
Delta valerolactone
Cyclohexenone
Oxepane
Delta_valerolactone
Monosaccharide
Pyran
Hydroxy acid
Oxane
Fatty acyl
Dicarboxylic acid or derivatives
Acryloyl-group
Cyclic alcohol
Enone
Furan
Alpha,beta-unsaturated ketone
Methyl ester
Tetrahydrofuran
Lactone
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Dialkyl ether
Ether
Oxacycle
Primary alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
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	-2.2	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	235.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	156.42 m³·mol⁻¹	ChemAxon
Polarizability	66.27 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

162927423

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,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate (NP0278458)

MOL for NP0278458 (methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate)

3D MOL for NP0278458 (methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate)

3D SDF for NP0278458 (methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate)

3D-SDF for NP0278458 (methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate)

PDB for NP0278458 (methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate)

3D PDB for NP0278458 (methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate)

SMILES for NP0278458 (methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate)

INCHI for NP0278458 (methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate)

Structure for NP0278458 (methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate)

3D Structure for NP0278458 (methyl (1r,2r,6r,7r,8r,13s,14r,15r,16s,17s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-{[(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-9-ene-17-carboxylate)