NP-MRD: Showing NP-Card for (5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate (NP0242303)

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Record Information

Version

2.0

Created at

2022-09-07 02:35:51 UTC

Updated at

2022-09-07 02:35:52 UTC

NP-MRD ID

NP0242303

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate

Description

(5S,6R)-6-[(1R,10S,11R,13R,14R,15R)-5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-2,4,6-trien-14-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate is found in Cyclanthera pedata. Based on a literature review very few articles have been published on (5S,6R)-6-[(1R,10S,11R,13R,14R,15R)-5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-2,4,6-trien-14-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204352D          

 50 54  0  0  1  0            999 V2000
   -7.7952    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5060   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7283   -1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8207   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328   -2.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8844   -1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3238    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6995    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  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
 12 13  1  1  0  0  0
 12 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 25 44  1  0  0  0  0
 21 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 15 49  1  0  0  0  0
 19 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
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   -3.5014   -1.5902   -4.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -1.4392   -4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -1.4806    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -2.6459   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -2.0134    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.3396    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    2.3470   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    1.1970    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -0.5115    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.4498    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
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 36 37  1  0
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 27 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
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 44 45  1  1
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 46 47  2  0
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  1 51  1  0
  1 52  1  0
  1 53  1  0
  6 54  1  0
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  6 56  1  0
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  7 58  1  0
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  8 60  1  0
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  9 62  1  0
  9 63  1  0
 10 64  1  6
 11 65  1  0
 13 66  1  0
 13 67  1  0
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 14 69  1  0
 15 70  1  6
 16 71  1  6
 17 72  1  0
 18 73  1  0
 18 74  1  0
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 20 76  1  0
 20 77  1  0
 21 78  1  6
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 26 83  1  0
 29 84  1  6
 31 85  1  6
 32 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  1
 35 90  1  0
 36 91  1  6
 37 92  1  0
 38 93  1  1
 39 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 48102  1  0
 48103  1  0
 50104  1  0
 50105  1  0
 50106  1  0
M  END


  Mrv1652309072204352D          

 50 54  0  0  1  0            999 V2000
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   -5.7672    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7283   -1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8207   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328   -2.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8844   -1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3238    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6995    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  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
 12 13  1  1  0  0  0
 12 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 25 44  1  0  0  0  0
 21 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 15 49  1  0  0  0  0
 19 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0242303

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]3CCC4=C(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=C4C)[C@]3(C)C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O13/c1-17-19-9-10-24-34(5)14-21(40)31(37(8,47)25(41)11-12-33(3,4)50-18(2)39)35(34,6)15-26(42)36(24,7)20(19)13-22(27(17)43)48-32-30(46)29(45)28(44)23(16-38)49-32/h13,21,23-25,28-32,38,40-41,43-47H,9-12,14-16H2,1-8H3/t21-,23-,24+,25+,28-,29+,30-,31+,32-,34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
LGQOTCFFEQXKSO-WXEOTSLISA-N

> <FORMULA>
C37H56O13

> <MOLECULAR_WEIGHT>
708.842

> <EXACT_MASS>
708.372091863

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.53489878946704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R)-6-[(1R,10S,11R,13R,14R,15R)-5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate

> <JCHEM_LOGP>
1.169549955666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.184491516077948

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.233211566294102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.878143852602597

> <JCHEM_POLAR_SURFACE_AREA>
223.67

> <JCHEM_REFRACTIVITY>
179.45180000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R)-6-[(1R,10S,11R,13R,14R,15R)-5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate

> <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     -14.551   1.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.025   1.653   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.445   3.079   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -12.080   0.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.344  -0.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.765   2.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.029   0.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.829  -2.308   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.398  -0.418   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.436  -1.529   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.960  -2.978   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.475  -3.249   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.999  -4.697   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.515  -4.968   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.468  -2.071   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.984  -2.342   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.945  -0.623   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.938   0.554   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.429  -0.352   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.906   1.096   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.981  -6.510   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   49                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   49                                             
CONECT   20   19                                                            
CONECT   21   19   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   27   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   24   43                                                  
CONECT   43   42                                                            
CONECT   44   25   21   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   15   19   50                                             
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(5S,6R)-6-[(1R,10S,11R,13R,14R,15R)-5,13-Dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-14-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetic acid	Generator

Chemical Formula

C₃₇H₅₆O₁₃

Average Mass

708.8420 Da

Monoisotopic Mass

708.37209 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]3CCC4=C(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=C4C)[C@]3(C)C(=O)C[C@]12C

InChI Identifier

InChI=1S/C37H56O13/c1-17-19-9-10-24-34(5)14-21(40)31(37(8,47)25(41)11-12-33(3,4)50-18(2)39)35(34,6)15-26(42)36(24,7)20(19)13-22(27(17)43)48-32-30(46)29(45)28(44)23(16-38)49-32/h13,21,23-25,28-32,38,40-41,43-47H,9-12,14-16H2,1-8H3/t21-,23-,24+,25+,28-,29+,30-,31+,32-,34-,35-,36+,37+/m1/s1

InChI Key

LGQOTCFFEQXKSO-WXEOTSLISA-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
Cyclanthera pedata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
22-hydroxysteroid
Steroid ester
20-hydroxysteroid
Oxosteroid
11-oxosteroid
3-hydroxysteroid
Hydroxysteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenanthrene
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Tetralin
Oxane
Monosaccharide
Fatty acyl
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Polyol
Acetal
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

162972944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate (NP0242303)

MOL for NP0242303 ((5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate)

3D MOL for NP0242303 ((5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate)

3D SDF for NP0242303 ((5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate)

3D-SDF for NP0242303 ((5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate)

PDB for NP0242303 ((5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate)

3D PDB for NP0242303 ((5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate)

SMILES for NP0242303 ((5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate)

INCHI for NP0242303 ((5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate)

Structure for NP0242303 ((5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate)

3D Structure for NP0242303 ((5s,6r)-6-[(1r,2r,3ar,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-5,6-dihydroxy-2-methylheptan-2-yl acetate)