NP-MRD: Showing NP-Card for (1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid (NP0235431)

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Record Information

Version

2.0

Created at

2022-09-06 18:03:01 UTC

Updated at

2022-09-06 18:03:01 UTC

NP-MRD ID

NP0235431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid

Description

(1S,2R,4aR,4bR,6aS,8R,9R,10aS,12aS)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-1-carboxylic acid 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. Based on a literature review very few articles have been published on (1S,2R,4aR,4bR,6aS,8R,9R,10aS,12aS)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220032D          

 46 50  0  0  1  0            999 V2000
    1.3463   -3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0285   -0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2418   -2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6525   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9732   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133   -2.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2433   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834   -3.7775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5133   -4.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -4.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -3.6216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1336   -4.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636   -2.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6737   -2.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -2.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5935   -1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4332   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2728   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8424   -3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -3.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 20 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   -8.1107    0.9598   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7768    1.4943   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0371    2.9271   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476    0.8169   -0.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6955    0.7551    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534   -0.5327   -0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5259   -1.4592   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -0.5535   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -0.1330   -2.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -1.1005   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.4531   -0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5234    1.0435   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1108   -1.1891   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5562   -2.2344   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -2.4050    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -0.5909    0.9044 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2555    0.3832    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.4212   -0.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1392    1.6664    0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278    1.5065    0.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1830    2.6261    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    2.7940    2.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1594    1.3148   -0.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0110    0.2200   -0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    1.1753   -1.9825 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5036    2.3946   -2.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    0.1782   -1.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4719   -1.1326   -1.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    0.1964    2.0078 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3779   -0.4848    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    0.3177    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.3369    0.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2057    1.8047   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -0.0337    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    0.3409    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    0.0615    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4142   -2.2247    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441   -1.0424    0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8828   -2.4319    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754   -2.7293    2.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -3.5286    0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8790   -0.2940    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7000   -1.6297   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4709   -1.0502   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0225   -2.6863    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8539   -0.4205    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -4.4457    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  6
  6 43  1  0
 43 44  1  0
 44 46  1  0
 44 45  2  0
 43 41  1  0
 41 42  1  1
 41 40  1  0
 40 39  1  0
 39 38  2  0
 38 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  6
 13 11  1  0
 11 12  1  6
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  6  1  0
 11 41  1  0
 36 38  1  0
 36 16  1  0
 31 22  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  1
  5 55  1  0
  5 56  1  0
  5 57  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
 43103  1  1
 46104  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 40 98  1  0
 40 99  1  0
 39 97  1  0
 13 66  1  1
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  6
 18 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  1
 22 79  1  1
 24 80  1  1
 25 81  1  0
 25 82  1  0
 26 83  1  0
 27 84  1  6
 28 85  1  0
 29 86  1  6
 30 87  1  0
 31 88  1  6
 32 89  1  0
 33 90  1  1
 34 91  1  0
 35 92  1  0
 35 93  1  0
 37 94  1  0
 37 95  1  0
 37 96  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
 10 61  1  0
 10 62  1  0
M  END


  Mrv1652309062220032D          

 46 50  0  0  1  0            999 V2000
    1.3463   -3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0285   -0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2418   -2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6525   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9732   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133   -2.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2433   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834   -3.7775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5133   -4.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -4.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -3.6216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1336   -4.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636   -2.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6737   -2.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -2.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5935   -1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4332   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2728   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8424   -3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -3.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 20 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)[C@]1(C)[C@@H](C(O)=O)[C@]2(C)CC=C3[C@H](CC[C@@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C[C@]34C)[C@@]2(C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O10/c1-17(2)18(3)36(9)24(39)15-35(8)20-10-11-23-32(4,5)29(46-31-27(42)26(41)25(40)22(16-37)45-31)21(38)14-33(23,6)19(20)12-13-34(35,7)28(36)30(43)44/h12,17-18,20-23,25-29,31,37-38,40-42H,10-11,13-16H2,1-9H3,(H,43,44)/t18-,20+,21-,22-,23-,25-,26+,27-,28+,29+,31+,33-,34+,35-,36+/m1/s1

> <INCHI_KEY>
KTRZOFQWEWCGPB-GFIIXPGDSA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.85

> <EXACT_MASS>
650.402998068

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.08874035476151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aR,4bR,6aS,8R,9R,10aS,12aS)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-1-carboxylic acid

> <JCHEM_LOGP>
3.2765415163333342

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.20544023576694

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.509994795199031

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835558585254

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
169.94230000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aR,4bR,6aS,8R,9R,10aS,12aS)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.513  -5.722   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.489  -4.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.144  -3.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.811  -3.392   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.787  -1.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.185  -5.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.652  -1.522   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.685  -2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.680  -0.956   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.551  -1.604   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.750  -3.268   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      17.758  -4.432   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.254  -5.887   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.262  -7.051   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.758  -8.507   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.246  -8.798   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.775  -6.760   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.783  -7.924   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.279  -5.305   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.791  -5.014   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.270  -4.141   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.775  -2.686   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.742  -6.178   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.709  -5.596   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.197  -5.887   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.685  -6.178   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.172  -6.469   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.660  -6.760   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.148  -7.051   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668  -7.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   43                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   41                                             
CONECT   12   11                                                            
CONECT   13   11   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33   20   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   16   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   13   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   11   42   43                                             
CONECT   42   41                                                            
CONECT   43   41    6   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4AR,4BR,6as,8R,9R,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-1-carboxylate	Generator

Chemical Formula

C₃₆H₅₈O₁₀

Average Mass

650.8500 Da

Monoisotopic Mass

650.40300 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)[C@]1(C)[C@@H](C(O)=O)[C@]2(C)CC=C3[C@H](CC[C@@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C[C@]34C)[C@@]2(C)CC1=O

InChI Identifier

InChI=1S/C36H58O10/c1-17(2)18(3)36(9)24(39)15-35(8)20-10-11-23-32(4,5)29(46-31-27(42)26(41)25(40)22(16-37)45-31)21(38)14-33(23,6)19(20)12-13-34(35,7)28(36)30(43)44/h12,17-18,20-23,25-29,31,37-38,40-42H,10-11,13-16H2,1-9H3,(H,43,44)/t18-,20+,21-,22-,23-,25-,26+,27-,28+,29+,31+,33-,34+,35-,36+/m1/s1

InChI Key

KTRZOFQWEWCGPB-GFIIXPGDSA-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

Not Available

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

Diterpene glycoside
Steroidal glycoside
Diterpenoid
Oxosteroid
12-oxosteroid
Hydroxysteroid
15-hydroxysteroid
Terpene glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

162928519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid (NP0235431)

MOL for NP0235431 ((1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid)

3D MOL for NP0235431 ((1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid)

3D SDF for NP0235431 ((1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid)

3D-SDF for NP0235431 ((1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid)

PDB for NP0235431 ((1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid)

3D PDB for NP0235431 ((1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid)

SMILES for NP0235431 ((1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid)

INCHI for NP0235431 ((1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid)

Structure for NP0235431 ((1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid)

3D Structure for NP0235431 ((1s,2r,4ar,4br,6as,8r,9r,10as,12as)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2r)-3-methylbutan-2-yl]-3-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid)