NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate (NP0244759)

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Record Information

Version

2.0

Created at

2022-09-07 05:37:52 UTC

Updated at

2022-09-07 05:37:52 UTC

NP-MRD ID

NP0244759

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate

Description

(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1R,2R,4aR,6aS,6bR,8aS,9R,10R,11R,12aR,12bR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate is found in Quercus suber. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1R,2R,4aR,6aS,6bR,8aS,9R,10R,11R,12aR,12bR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207372D          

 48 53  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.9664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3480   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 25  1  1  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  1  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
    1.7541   -4.3010   -3.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.9298   -3.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0958   -2.5199   -2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -2.0393   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -1.0687   -0.7814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    0.3246   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    0.8996   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    2.0759   -1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061    0.3201    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    1.0071    0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2790    3.7167    3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    1.5025    1.8776 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7184   -1.0034    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -0.4964    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -0.9290    0.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3295   -0.6229   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217    0.4437   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.3941   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.6060   -0.1249 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.6184    2.1633    0.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8473    0.2183    2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -1.3517   -1.6378 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6764   -2.7516   -2.0085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5728   -3.1573   -2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4809   -2.1830   -3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -3.4275   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -1.7938   -3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5392    1.0539   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    2.0023    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845    1.7357    3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2679    3.6581    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6571    2.4110    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3293    0.0875    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8601   -2.0505    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -0.4686    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    0.6005    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9026    0.5387    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -1.2818   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.6275    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -1.6412    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -2.3073    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    0.5000    2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.7063    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    1.0113    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -0.8459   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -4.2456   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -2.6023   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -3.0422   -3.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -4.4230   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
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  7  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
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  5 21  1  0
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 27 28  1  0
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 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
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 34 36  1  0
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  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
 10 59  1  6
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 15 64  1  6
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 18 67  1  0
 19 68  1  6
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 24 74  1  0
 24 75  1  0
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 27 79  1  0
 28 80  1  6
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 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  1
 33 87  1  0
 34 88  1  6
 35 89  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  1
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 44101  1  0
 44102  1  0
 44103  1  0
 45104  1  6
 47105  1  0
 47106  1  0
 47107  1  0
 48108  1  0
M  END


  Mrv1652309072207372D          

 48 53  0  0  1  0            999 V2000
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    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8230   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8230   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9980   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3480   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 25  1  1  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0244759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(CC(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O11/c1-19-9-12-37(16-25(41)48-31-28(44)27(43)26(42)22(17-38)47-31)14-13-34(4)20(29(37)36(19,6)46)7-8-24-32(2)15-21(40)30(45)33(3,18-39)23(32)10-11-35(24,34)5/h7,19,21-24,26-31,38-40,42-46H,8-18H2,1-6H3/t19-,21-,22-,23+,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-/m1/s1

> <INCHI_KEY>
AECFRWIMGJUAKO-NGFLPQLESA-N

> <FORMULA>
C37H60O11

> <MOLECULAR_WEIGHT>
680.876

> <EXACT_MASS>
680.413562752

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
73.612797876169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1R,2R,4aR,6aS,6bR,8aS,9R,10R,11R,12aR,12bR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]acetate

> <JCHEM_LOGP>
0.6534433586666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.055392411744688

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.177508518620376

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08027063430651382

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
175.41970000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl [(1R,2R,4aR,6aS,6bR,8aS,9R,10R,11R,12aR,12bR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206 -11.137   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.976 -12.471   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.976  -9.804   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.516  -9.804   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.286 -11.137   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.826 -11.137   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.596 -12.471   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.136 -12.471   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.596  -9.804   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.136  -9.804   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.826  -8.470   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.596  -7.136   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.286  -8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.516  -7.136   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.410  -6.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.157  -5.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    5   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   43                                             
CONECT   24   23                                                            
CONECT   25   23   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   43                                                  
CONECT   29   28   30   31   40                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   40                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   36   29   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   28   23   44                                             
CONECT   44   43                                                            
CONECT   45   25    5   46                                                  
CONECT   46   45    2   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1R,2R,4ar,6as,6BR,8as,9R,10R,11R,12ar,12BR,14BR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]acetic acid	Generator

Chemical Formula

C₃₇H₆₀O₁₁

Average Mass

680.8760 Da

Monoisotopic Mass

680.41356 Da

IUPAC Name

Traditional Name

(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl [(1R,2R,4aR,6aS,6bR,8aS,9R,10R,11R,12aR,12bR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(CC(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O

InChI Identifier

InChI=1S/C37H60O11/c1-19-9-12-37(16-25(41)48-31-28(44)27(43)26(42)22(17-38)47-31)14-13-34(4)20(29(37)36(19,6)46)7-8-24-32(2)15-21(40)30(45)33(3,18-39)23(32)10-11-35(24,34)5/h7,19,21-24,26-31,38-40,42-46H,8-18H2,1-6H3/t19-,21-,22-,23+,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-/m1/s1

InChI Key

AECFRWIMGJUAKO-NGFLPQLESA-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
Quercus suber	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
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	0.65	ChemAxon
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-0.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.42 m³·mol⁻¹	ChemAxon
Polarizability	73.61 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

162969627

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate (NP0244759)

MOL for NP0244759 ((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate)

3D MOL for NP0244759 ((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate)

3D SDF for NP0244759 ((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate)

3D-SDF for NP0244759 ((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate)

PDB for NP0244759 ((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate)

3D PDB for NP0244759 ((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate)

SMILES for NP0244759 ((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate)

INCHI for NP0244759 ((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate)

Structure for NP0244759 ((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate)

3D Structure for NP0244759 ((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[(1r,2r,4ar,6as,6br,8as,9r,10r,11r,12ar,12br,14br)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]acetate)