NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol (NP0295186)

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Record Information

Version

2.0

Created at

2022-09-10 04:03:07 UTC

Updated at

2022-09-10 04:03:07 UTC

NP-MRD ID

NP0295186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol

Description

(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206032D          

 45 50  0  0  1  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    4.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    4.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3165   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.4384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8195    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12  2  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  1  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 39  1  1  0  0  0
 39 40  1  1  0  0  0
 41 40  1  1  0  0  0
 18 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 12 44  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   -3.8550   -2.5740   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.5933   -0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5485   -1.0747   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661   -0.1290   -0.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0655    1.1537   -0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412   -0.6788    0.4158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7980   -1.9493    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6264    0.2753    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6584   -0.1742    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3129    0.3818   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2138    1.5538    0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -0.6599   -0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4952    0.2711    0.8967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4253   -0.1791    1.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    0.3304    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    0.0834    0.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2410    1.2286   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -0.1925    1.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7440    0.7212    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.7970    1.7319 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9984    3.0482    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    1.5895    0.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9932    1.7273    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    3.1135    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.7270    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    1.5435   -0.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5282    0.3848   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793    0.6932   -0.6719 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3273    0.2114   -1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3028   -1.1664   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2434   -1.7612   -0.9549 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3102   -2.4085   -1.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8371   -0.6456   -0.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6464   -1.1614    0.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228    0.2181    0.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3743    1.2732    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    1.5957   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    0.5960   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    0.3510   -0.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4522   -1.0046    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -0.4075   -0.1145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3339   -1.0164   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -1.6417   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.1952    0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0672   -2.2201    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -2.0658   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305   -3.2676   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2137    0.0822   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5861    1.5416   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0370   -0.6859    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1112   -2.0683   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3212   -0.0099    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5686    0.4427    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9751   -1.2290    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9123    1.2823   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1812   -0.4739   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4049    0.6011   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3101    1.7460    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709    0.0288   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3193    0.3056    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    1.3192    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2522    1.7796   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1459    1.2164    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.1688    3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    1.9862    2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7490    0.4473    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3904    1.0841    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544    2.4040   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197    1.8124   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681   -1.4437   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -1.5211   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5628   -0.7495    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8069   -2.7469   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 39  1  0
 39 40  1  1
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 39 38  1  0
 38 37  1  0
 37 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 26 23  1  0
 23 24  1  0
 23 25  1  0
 44 12  1  0
 35 28  1  0
 44 16  1  0
 41 18  1  0
 23 22  1  0
 41 39  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  1
  3 50  1  0
  3 51  1  0
  4 52  1  6
  5 53  1  0
  6 54  1  1
  7 55  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  6
 13 64  1  6
 14 65  1  0
 15 66  1  0
 15 67  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  1
 19 72  1  0
 19 73  1  0
 20 74  1  1
 21 75  1  0
 22 76  1  6
 40 97  1  0
 40 98  1  0
 42 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
 38 95  1  0
 38 96  1  0
 37 93  1  0
 37 94  1  0
 26 83  1  6
 28 84  1  6
 30 85  1  0
 30 86  1  0
 31 87  1  1
 32 88  1  0
 33 89  1  6
 34 90  1  0
 35 91  1  1
 36 92  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
M  END


  Mrv1652309102206032D          

 45 50  0  0  1  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    4.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    4.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3165   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.4384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8195    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12  2  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  1  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 39  1  1  0  0  0
 39 40  1  1  0  0  0
 41 40  1  1  0  0  0
 18 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 12 44  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0295186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O10/c1-17(12-19(37)28(42)31(4,5)43)24-20(38)14-33(7)22-13-18(36)27-30(2,3)23(45-29-26(41)25(40)21(39)15-44-29)8-9-35(27)16-34(22,35)11-10-32(24,33)6/h17-29,36-43H,8-16H2,1-7H3/t17-,18+,19+,20+,21-,22+,23+,24+,25+,26-,27+,28+,29+,32-,33+,34+,35-/m1/s1

> <INCHI_KEY>
ORVDRTHAILDFOL-STEOXUBQSA-N

> <FORMULA>
C35H60O10

> <MOLECULAR_WEIGHT>
640.855

> <EXACT_MASS>
640.418648132

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.11786923459636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
0.5742896640000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.936805118357523

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.179035988588668

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5104023176060223

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
165.3781

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.106   7.762   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.792   4.698   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.102   8.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.941   8.286   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.373   6.395   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.105  -0.088   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.934  -1.807   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.457  -3.256   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.927  -0.630   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.443  -0.901   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.404   0.818   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.396   1.996   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   44                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   44                                             
CONECT   17   16                                                            
CONECT   18   16   19   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   39                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35                                                            
CONECT   37   26   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   22   40   41                                             
CONECT   40   39   41                                                       
CONECT   41   40   18   39   42                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   12   16   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₀O₁₀

Average Mass

640.8550 Da

Monoisotopic Mass

640.41865 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

InChI Identifier

InChI=1S/C35H60O10/c1-17(12-19(37)28(42)31(4,5)43)24-20(38)14-33(7)22-13-18(36)27-30(2,3)23(45-29-26(41)25(40)21(39)15-44-29)8-9-35(27)16-34(22,35)11-10-32(24,33)6/h17-29,36-43H,8-16H2,1-7H3/t17-,18+,19+,20+,21-,22+,23+,24+,25+,26-,27+,28+,29+,32-,33+,34+,35-/m1/s1

InChI Key

ORVDRTHAILDFOL-STEOXUBQSA-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 cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Pentahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Bile acid, alcohol, or derivatives
16-hydroxysteroid
16-beta-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Alcohol
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	0.57	ChemAxon
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	165.38 m³·mol⁻¹	ChemAxon
Polarizability	72.12 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

162941539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol (NP0295186)

MOL for NP0295186 ((2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0295186 ((2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0295186 ((2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0295186 ((2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol)

PDB for NP0295186 ((2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0295186 ((2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0295186 ((2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0295186 ((2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol)

Structure for NP0295186 ((2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0295186 ((2s,3r,4s,5r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2r,4s,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}oxane-3,4,5-triol)