NP-MRD: Showing NP-Card for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0243525)

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Record Information

Version

2.0

Created at

2022-09-07 04:05:35 UTC

Updated at

2022-09-07 04:05:35 UTC

NP-MRD ID

NP0243525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Description

(3,4,5,6-Tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Rubus cochinchinensis. Based on a literature review very few articles have been published on (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206052D          

 49 54  0  0  0  0            999 V2000
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1558    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 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
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    7.5411    4.7236    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    3.6274    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    3.7087   -0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    2.4203    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    1.2912    0.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9699    0.7653    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -0.4333    0.9813 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2960   -1.4032    2.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -1.1620   -0.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7747   -1.2982   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -0.1861   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7569   -0.3111    0.8026 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0394   -0.0678    2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -0.7133    1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -0.4968    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.9583    0.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7708   -2.2108    1.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7896   -3.2834   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1529   -2.2540    1.5802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1638   -2.9655    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8408    0.2085    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.3075    0.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4043   -0.3927   -1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.4497   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    1.6156   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7748    0.3093    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1822   -0.8463   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1561   -1.7942   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115    0.0169   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -1.1075   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    0.5837   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280    0.4788   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133   -0.3378    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 14  7  1  0
  7  8  1  1
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 48  1  0
 48 49  1  0
 48 45  1  0
 45 46  1  0
 45 47  1  0
 45  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  1
 26 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 19 22  1  0
 39 31  1  0
 18 26  1  0
 12 43  1  0
 12 14  1  0
  9  7  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 22 76  1  1
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 16 70  1  0
 15 68  1  0
 15 69  1  0
 14 67  1  6
  8 56  1  0
  8 57  1  0
  8 58  1  0
  6 54  1  0
  6 55  1  0
  5 53  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
 48108  1  6
 49109  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 47106  1  0
 47107  1  0
  9 59  1  1
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 18 71  1  6
 20 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  6
 33 87  1  1
 34 88  1  0
 35 89  1  1
 36 90  1  0
 37 91  1  1
 38 92  1  0
 39 93  1  6
 40 94  1  0
M  END


  Mrv1652309072206052D          

 49 54  0  0  0  0            999 V2000
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 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
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OCC1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O11/c1-19-11-14-38(32(45)47-18-23-26(40)27(41)28(42)31(44)49-23)16-15-35(6)21(29(38)37(19,8)46)9-10-25-34(5)17-22(48-20(2)39)30(43)33(3,4)24(34)12-13-36(25,35)7/h9,19,22-31,40-44,46H,10-18H2,1-8H3

> <INCHI_KEY>
CBXQOLAGWKNVAH-UHFFFAOYSA-N

> <FORMULA>
C38H60O11

> <MOLECULAR_WEIGHT>
692.887

> <EXACT_MASS>
692.413562752

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
74.68635652655615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
2.442705624666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.649804159693716

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.296412317624418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036278920236353

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
178.24730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.976  -3.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.286  -4.565   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.826  -4.565   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.596  -5.898   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.596  -3.231   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.136  -3.231   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.596  -0.564   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.286  -1.897   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.516  -0.564   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.157   3.643   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.410   2.920   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.023  -2.095   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.076  -2.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.791  -1.090   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   43                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19   38                                                  
CONECT   19   18   20   34   41                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32                                                            
CONECT   34   19   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   18   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   19   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   17   12   44                                             
CONECT   44   43                                                            
CONECT   45    9   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45    5   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
(3,4,5,6-Tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₈H₆₀O₁₁

Average Mass

692.8870 Da

Monoisotopic Mass

692.41356 Da

IUPAC Name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OCC1OC(O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H60O11/c1-19-11-14-38(32(45)47-18-23-26(40)27(41)28(42)31(44)49-23)16-15-35(6)21(29(38)37(19,8)46)9-10-25-34(5)17-22(48-20(2)39)30(43)33(3,4)24(34)12-13-36(25,35)7/h9,19,22-31,40-44,46H,10-18H2,1-8H3

InChI Key

CBXQOLAGWKNVAH-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
Rubus cochinchinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Saccharolipid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	2.44	ChemAxon
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	178.25 m³·mol⁻¹	ChemAxon
Polarizability	74.69 Å³	ChemAxon
Number of Rings	6	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

162844078

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0243525)

MOL for NP0243525 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0243525 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0243525 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0243525 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0243525 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0243525 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0243525 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0243525 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0243525 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0243525 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)