NP-MRD: Showing NP-Card for Breynin B (NP0076272)

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Record Information

Version

2.0

Created at

2022-04-28 21:25:21 UTC

Updated at

2022-04-28 21:25:22 UTC

NP-MRD ID

NP0076272

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Breynin B

Description

(1'R,2R,2'R,4R,5R,6'R,7'R,9'R,10'R,12'S)-10'-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]Dodecane]-4-yl 4-hydroxybenzoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Breynin B is found in Breynia fruticosa . Based on a literature review very few articles have been published on (1'R,2R,2'R,4R,5R,6'R,7'R,9'R,10'R,12'S)-10'-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]Dodecane]-4-yl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223252D          

 65 72  0  0  1  0            999 V2000
    6.4502    0.3372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0039   -0.2744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7511   -1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -1.2334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3909   -0.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6437    0.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9749    0.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.1597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5659   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -1.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -0.1412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7382    0.6653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3497    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -0.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312   -2.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   -1.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919   -2.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567    0.0633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6681    0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    1.0528    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    6.5230    1.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723   -0.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1856    0.0673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1833    0.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    1.3067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6122    0.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6145    0.0712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9012   -0.3433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9035   -1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191   -1.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6214   -2.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3370   -2.8143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0503   -2.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0480   -1.5748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3324   -1.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7614   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7591   -0.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7659   -2.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -3.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6260   -4.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6283   -4.8788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9149   -5.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1993   -4.8827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1970   -4.0577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9104   -3.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4814   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860   -5.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9172   -6.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3439   -5.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -2.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301   -0.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3256    1.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077    2.5462    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  1  0  0  0
  4 28  1  1  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
  1 31  1  6  0  0  0
 31 32  2  0  0  0  0
 29 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 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
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 39 40  1  6  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 51 50  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 55 57  1  6  0  0  0
 54 58  1  1  0  0  0
 53 59  1  6  0  0  0
 52 60  1  1  0  0  0
 42 61  1  6  0  0  0
 38 62  1  1  0  0  0
 37 63  1  6  0  0  0
 36 64  1  1  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

121128  0  0  0  0  0  0  0  0999 V2000
    9.6130    1.2054    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4497    2.6801    1.6097 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1885    3.0148    1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473    2.6332   -0.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3685    1.3063   -0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306    1.2489   -0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1786    0.6841    0.6293 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0272   -0.1058    1.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -0.1970    0.0794 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -0.4770    1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -1.8230    1.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374   -2.1993    0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0549   -1.5852   -0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -0.7695    0.1393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2680    0.6905   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    1.3955    0.1091 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2817    1.8784    1.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -0.1992    0.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2613   -1.0532   -0.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7104   -2.4666   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5064   -3.7984   -1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088   -1.6967   -0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0581   -2.1123    0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -1.5376   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156   -2.3348   -1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -0.1102   -0.7030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9592   -0.0393    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9733    0.7759   -0.6364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1756    0.9878    0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4163    0.6134   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4498    0.0348   -1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6655    0.8447    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6895    1.4700    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9136    1.6723    2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1087    1.2661    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3304    1.4719    2.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0847    0.6401    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3364    3.0527   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382    1.8723   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782    0.5106   -1.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5738   -5.8983    2.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5856   -2.3552    2.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.4080   -1.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    0.4067   -2.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0422   -0.7278   -3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -1.9262   -2.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575    0.4320   -1.7622 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5439    1.0278   -2.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120    2.8068   -1.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4306    3.4171   -2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9313    3.8077   -0.5359 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9344    4.0743   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6782    0.7436    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0060    0.6558    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6423    3.2181    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    3.2678   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107    2.2560   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    1.4876    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639   -0.9287    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -1.1446   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2983   -0.5962    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7875   -2.8275    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1820   -4.1154   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4165    4.7259   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60116  1  6
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  7 72  1  1
  8 73  1  0
M  END


  Mrv1652304282223252D          

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  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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  5 27  1  1  0  0  0
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  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
  1 31  1  6  0  0  0
 31 32  2  0  0  0  0
 29 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 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
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 43 44  1  0  0  0  0
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 43 50  1  6  0  0  0
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 51 52  1  0  0  0  0
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 52 60  1  1  0  0  0
 42 61  1  6  0  0  0
 38 62  1  1  0  0  0
 37 63  1  6  0  0  0
 36 64  1  1  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CO[C@]2(C[C@H]1OC(=O)C1=CC=C(O)C=C1)O[C@H]1[C@H]3[C@H](C[C@@H](O)[C@]1(O)C2=O)[C@H](C[S@@]3=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O24S/c1-13-11-56-39(8-18(13)58-34(52)15-3-5-16(43)6-4-15)38(53)40(54)22(44)7-17-21(12-65(55)32(17)33(40)64-39)61-37-31(27(49)24(46)19(9-41)60-37)63-36-29(51)30(25(47)20(10-42)59-36)62-35-28(50)26(48)23(45)14(2)57-35/h3-6,13-14,17-33,35-37,41-51,54H,7-12H2,1-2H3/t13-,14+,17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33+,35-,36-,37-,39-,40-,65+/m1/s1

> <INCHI_KEY>
MSXJNVQBSSTHHY-BETDFMMASA-N

> <FORMULA>
C40H56O24S

> <MOLECULAR_WEIGHT>
952.92

> <EXACT_MASS>
952.288223857

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
91.54049326525161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'R,4R,5R,6'R,7'R,9'R,10'R,12'S)-10'-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'lambda4-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecane]-4-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-4.386981656000002

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.018686883780797

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.495155682140004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674372176904

> <JCHEM_POLAR_SURFACE_AREA>
377.04

> <JCHEM_REFRACTIVITY>
209.04170000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'R,4R,5R,6'R,7'R,9'R,10'R,12'S)-10'-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'lambda4-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecane]-4-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      12.040   0.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.074  -0.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.602  -1.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.097  -2.302   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.063  -1.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.535   0.305   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.286   1.207   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.043   0.298   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.523  -1.165   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.621  -2.414   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.902  -0.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.436  -0.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.111   1.242   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.253   2.275   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.719   1.804   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.645   1.714   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.294  -1.297   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.828  -0.825   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.504   0.680   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.686  -1.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.011  -3.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.869  -4.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.597  -3.926   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.921  -2.421   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.221  -1.387   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.738  -4.960   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.441  -2.569   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.625  -3.768   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.479   0.118   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.314   1.649   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      12.807   1.965   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0      12.176   3.370   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.815  -0.648   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.146   0.126   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.142   1.666   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.474   2.439   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.810   1.673   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.814   0.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.482  -0.641   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.487  -2.181   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.822  -2.947   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.827  -4.487   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.162  -5.253   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.494  -4.480   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.490  -2.940   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      21.154  -2.173   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      23.821  -2.166   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      23.817  -0.626   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.830  -5.246   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.167  -6.793   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.835  -7.567   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.839  -9.107   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.508  -9.881   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.172  -9.114   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.168  -7.574   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.499  -6.801   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.832  -6.808   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      15.841  -9.888   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      18.512 -11.421   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      21.175  -9.873   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      18.495  -5.261   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      21.150  -0.633   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      21.141   2.447   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      18.469   3.979   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      19.801   4.753   0.000  0.00  0.00           O+0
CONECT    1    2    6   31                                                  
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6    9   27                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11   15                                             
CONECT    9    8    5   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    8                                                       
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27    5                                                            
CONECT   28    4                                                            
CONECT   29    2   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30    1   32                                                  
CONECT   32   31                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   64                                                  
CONECT   37   36   38   63                                                  
CONECT   38   37   39   62                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   61                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   44                                                            
CONECT   50   43   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   60                                                  
CONECT   53   52   54   59                                                  
CONECT   54   53   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   51                                                       
CONECT   57   55                                                            
CONECT   58   54                                                            
CONECT   59   53                                                            
CONECT   60   52                                                            
CONECT   61   42                                                            
CONECT   62   38                                                            
CONECT   63   37                                                            
CONECT   64   36   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
(1'r,2R,2'r,4R,5R,6'r,7'r,9'r,10'r,12's)-10'-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0,]dodecane]-4-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₄₀H₅₆O₂₄S

Average Mass

952.9200 Da

Monoisotopic Mass

952.28822 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CO[C@]2(C[C@H]1OC(=O)C1=CC=C(O)C=C1)O[C@H]1[C@H]3[C@H](C[C@@H](O)[C@]1(O)C2=O)[C@H](C[S@@]3=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C40H56O24S/c1-13-11-56-39(8-18(13)58-34(52)15-3-5-16(43)6-4-15)38(53)40(54)22(44)7-17-21(12-65(55)32(17)33(40)64-39)61-37-31(27(49)24(46)19(9-41)60-37)63-36-29(51)30(25(47)20(10-42)59-36)62-35-28(50)26(48)23(45)14(2)57-35/h3-6,13-14,17-33,35-37,41-51,54H,7-12H2,1-2H3/t13-,14+,17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33+,35-,36-,37-,39-,40-,65+/m1/s1

InChI Key

MSXJNVQBSSTHHY-BETDFMMASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Breynia fruticosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Benzenoid
Oxane
3-furanone
Monocyclic benzene moiety
Thiolane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Sulfoxide
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Sulfinyl compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
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	-1	ALOGPS
logP	-4.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	377.04 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	209.04 m³·mol⁻¹	ChemAxon
Polarizability	91.54 Å³	ChemAxon
Number of Rings	8	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

154497809

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Breynin B (NP0076272)

MOL for NP0076272 (Breynin B)

3D MOL for NP0076272 (Breynin B)

3D SDF for NP0076272 (Breynin B)

3D-SDF for NP0076272 (Breynin B)

PDB for NP0076272 (Breynin B)

3D PDB for NP0076272 (Breynin B)

SMILES for NP0076272 (Breynin B)

INCHI for NP0076272 (Breynin B)

Structure for NP0076272 (Breynin B)

3D Structure for NP0076272 (Breynin B)