NP-MRD: Showing NP-Card for 6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 (NP0312855)

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Record Information

Version

2.0

Created at

2022-09-11 09:59:06 UTC

Updated at

2022-09-11 09:59:07 UTC

NP-MRD ID

NP0312855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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

6-(5,13-Dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[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. 6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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. 6-(5,13-Dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[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 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514402D          

 50 54  0  0  0  0            999 V2000
   -2.2261   -4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  2  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 44  1  0  0  0  0
 44 45  1  0  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  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
  -11.5362   -0.9105   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0806   -1.1880   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4278   -1.8791   -1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4560   -0.6961    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8467   -2.4480    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8722   -0.4313    2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2053   -0.2340    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -0.3569    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    0.0643    1.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0441    1.3722    1.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -0.3901    1.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9488   -0.5577    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -1.7250    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    0.3412    0.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5839    1.8051    0.1506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8520    2.3120    1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    2.1458   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    0.8626   -1.5420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8219    0.4425   -2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.1382   -1.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8676    0.1959   -2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.9208   -3.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.7676   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.9393   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    0.6961   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.3003   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947    0.0946    0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161   -0.1757    1.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0986   -1.5582    1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   -1.8981    1.6216 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1136   -2.1950    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5715   -0.2353   -1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8556    0.2270   -3.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    1.4127   -0.8025 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5852   -0.2721    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -1.7292   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -1.7706   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -2.2837   -0.1626 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  6
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 42  2  0
 42 43  1  0
 42 40  1  0
 40 41  1  0
 40 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
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 38 39  1  0
 27 26  1  0
 26 25  2  0
 25 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  2  0
 46 48  1  0
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 49 50  1  6
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 25 24  1  0
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  1 51  1  0
  1 52  1  0
  1 53  1  0
  6 54  1  0
  6 55  1  0
  6 56  1  0
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  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
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 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
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 18 74  1  0
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 20 77  1  0
 21 78  1  6
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 22 80  1  0
 23 81  1  0
 23 82  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 41 95  1  0
 29 84  1  6
 31 85  1  1
 32 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  1
 35 90  1  0
 36 91  1  1
 37 92  1  0
 38 93  1  1
 39 94  1  0
 26 83  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


  Mrv1533004231514402D          

 50 54  0  0  0  0            999 V2000
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   -1.4089   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  2  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 44  1  0  0  0  0
 44 45  1  0  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  0  0  0  0
M  END
> <DATABASE_ID>
NP0312855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(CO)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C

> <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

> <INCHI_KEY>
LGQOTCFFEQXKSO-UHFFFAOYSA-N

> <FORMULA>
C37H56O13

> <MOLECULAR_WEIGHT>
708.842

> <EXACT_MASS>
708.372091863

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.7594982401434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[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

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.169549955666664

> <ALOGPS_LOGS>
-3.55

> <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>
179.45180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -4.155  -8.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.630  -8.878   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.050 -10.305   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.685  -7.663   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.370  -9.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.051  -6.348   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.377  -0.716   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.355  -4.248   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.394  -2.529   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.402  -1.351   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.595  -6.083   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   43                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   29   43                                                       
CONECT   43   42   24   44                                                  
CONECT   44   43   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
6-(5,13-Dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[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
6-(5,13-Dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[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 acetic acid	Generator

Chemical Formula

C₃₇H₅₆O₁₃

Average Mass

708.8420 Da

Monoisotopic Mass

708.37209 Da

IUPAC Name

6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(CO)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C

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

InChI Key

LGQOTCFFEQXKSO-UHFFFAOYSA-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
20-hydroxysteroid
Steroid ester
3-hydroxysteroid
16-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenanthrene
Alkyl glycoside
Glycosyl compound
O-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
logP	1.82	ALOGPS
logP	1.17	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.45 m³·mol⁻¹	ChemAxon
Polarizability	75.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 (NP0312855)

MOL for NP0312855 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 NP0312855 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 NP0312855 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 NP0312855 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 NP0312855 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 NP0312855 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 NP0312855 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 NP0312855 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 NP0312855 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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 NP0312855 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[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)