NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate (NP0330366)

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Record Information

Version

2.0

Created at

2022-09-12 15:38:12 UTC

Updated at

2022-09-12 15:38:13 UTC

NP-MRD ID

NP0330366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate

Description

4,5-Dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-16',18',19'-trioloxy}oxan-3-yl acetate belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. 4,5-Dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-16',18',19'-trioloxy}oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523322D          

 47 53  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   -0.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0918   -1.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773   -7.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -7.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -7.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   -8.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
  -10.6723    0.2367    3.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7739   -0.5859    2.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1073   -1.7242    2.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5783   -0.0882    2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6305   -0.7423    1.3691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3046   -0.9587    2.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4344   -1.9187    3.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -1.6133    0.9384 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1211   -0.3848   -0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9397   -1.4180   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    1.0254   -0.3953 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9332    1.7149   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    1.2489    0.0902 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2281    1.1975   -0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472    0.0607    0.3604 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0972   -0.3341   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1426   -0.1417    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530   -1.0215    2.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5750   -0.8490    3.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173   -0.7397    2.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632    0.2834    1.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.9323   -0.1163 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9299   -1.1360   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -0.2028    0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4014    1.3702   -0.9067 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4724    1.5883   -1.7830 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.5916   -0.4756   -0.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9234   -2.6853    2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 25 32  1  0
 31 25  1  0
 19 34  1  0
  8 10  1  0
 19 21  1  0
 16 35  1  0
 14 39  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 32 85  1  1
 34 89  1  1
 23 74  1  1
 22 72  1  0
 22 73  1  0
 21 71  1  1
 35 90  1  1
 36 91  1  0
 36 92  1  0
 37 93  1  6
 38 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  1
 43 99  1  0
 12 57  1  6
 13 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  1
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 10 56  1  6
 45100  1  6
 46101  1  0
 46102  1  0
 47103  1  0
  5 51  1  6
  1 48  1  0
  1 49  1  0
  1 50  1  0
  6 52  1  1
  7 53  1  0
  8 54  1  1
  9 55  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  6
 29 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
M  END


  Mrv1533004191523322D          

 47 53  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   -0.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0918   -1.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773   -7.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -7.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -7.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   -8.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC(O)C5(O)CC(O)C(CC5(C)C4CCC23C)OC2OC(CO)C(OC(C)=O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O12/c1-16-6-9-35(43-15-16)17(2)27-23(47-35)11-21-19-10-26(39)34(42)12-22(38)24(13-33(34,5)20(19)7-8-32(21,27)4)45-31-29(41)28(40)30(44-18(3)37)25(14-36)46-31/h16-17,19-31,36,38-42H,6-15H2,1-5H3

> <INCHI_KEY>
BWQVRYBAOJIPTD-UHFFFAOYSA-N

> <FORMULA>
C35H56O12

> <MOLECULAR_WEIGHT>
668.821

> <EXACT_MASS>
668.377177243

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.94776050628222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.6212737149999985

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.163075269971788

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22320597127847

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818001223117596

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
165.1882

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.725  -1.685   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.571  -2.971   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      23.728  -9.584   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      24.574 -10.870   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      23.883 -12.247   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.729 -13.533   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.038 -14.909   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.345 -12.336   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.654 -13.712   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.117 -13.802   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.425 -15.178   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.270 -12.515   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.499 -11.049   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.962 -11.139   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.344  -8.386   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   31                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   16   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   12   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   11   29   30                                             
CONECT   29   28                                                            
CONECT   30   28    9   31                                                  
CONECT   31   30    5   32                                                  
CONECT   32   31                                                            
CONECT   33   21   34                                                       
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   34   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosane]-16',18',19'-trioloxy}oxan-3-yl acetic acid	Generator
4,5-Dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₅H₅₆O₁₂

Average Mass

668.8210 Da

Monoisotopic Mass

668.37718 Da

IUPAC Name

4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate

Traditional Name

4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC(O)C5(O)CC(O)C(CC5(C)C4CCC23C)OC2OC(CO)C(OC(C)=O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C35H56O12/c1-16-6-9-35(43-15-16)17(2)27-23(47-35)11-21-19-10-26(39)34(42)12-22(38)24(13-33(34,5)20(19)7-8-32(21,27)4)45-31-29(41)28(40)30(44-18(3)37)25(14-36)46-31/h16-17,19-31,36,38-42H,6-15H2,1-5H3

InChI Key

BWQVRYBAOJIPTD-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
3-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Ketal
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary 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
logP	0.46	ALOGPS
logP	0.62	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	165.19 m³·mol⁻¹	ChemAxon
Polarizability	72.95 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate (NP0330366)

MOL for NP0330366 (4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate)

3D MOL for NP0330366 (4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate)

3D SDF for NP0330366 (4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate)

3D-SDF for NP0330366 (4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate)

PDB for NP0330366 (4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate)

3D PDB for NP0330366 (4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate)

SMILES for NP0330366 (4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate)

INCHI for NP0330366 (4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate)

Structure for NP0330366 (4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate)

3D Structure for NP0330366 (4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-trioloxy}oxan-3-yl acetate)