NP-MRD: Showing NP-Card for 2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol (NP0234326)

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Record Information

Version

2.0

Created at

2022-09-06 16:17:55 UTC

Updated at

2022-09-06 16:17:55 UTC

NP-MRD ID

NP0234326

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol

Description

2-{[2,16-Dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-9-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. 2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol is found in Actaea cimicifuga, Actaea dahurica, Actaea racemosa and Actaea yunnanensis. 2-{[2,16-Dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-9-yl]oxy}oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502262D          

 45 52  0  0  0  0            999 V2000
    5.6501    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143    3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219    1.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6715    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507    0.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844    0.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    3.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    3.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    3.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    1.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    3.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    4.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 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
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
  6 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

101108  0  0  0  0  0  0  0  0999 V2000
   -5.3794   -0.2552    2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2491    0.9403    1.5019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4266    0.9372    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351    0.6246   -0.8721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9305    1.2012   -1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    0.4586   -0.5632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5467   -0.8303   -0.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222   -0.7924   -1.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7140   -1.8352   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5057    0.1433    1.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5821   -1.0625    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -0.1113    0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9128   -0.8806   -0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812   -1.0360   -0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5553   -2.3746    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196   -2.5466    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -2.4043   -0.9393 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7427   -3.1188   -1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -0.9428   -1.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1083   -0.1553   -0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6419    1.0478    0.3236 C   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
  5  6  1  0
  6  7  1  1
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 24 35  1  0
 35 36  1  0
 35 37  1  0
 13  2  1  0
 33 26  1  0
  8  4  1  0
 14 42  1  0
 13  6  1  0
 19 41  1  0
 35 38  1  0
 19 21  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
  8 53  1  6
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 44100  1  6
 45101  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 41 96  1  1
 40 94  1  0
 40 95  1  0
 39 92  1  0
 39 93  1  0
 38 91  1  6
 20 69  1  0
 20 70  1  0
 18 67  1  0
 18 68  1  0
 16 65  1  1
 17 66  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 13 61  1  6
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  1
 26 76  1  1
 28 77  1  0
 28 78  1  0
 29 79  1  1
 30 80  1  0
 31 81  1  6
 32 82  1  0
 33 83  1  1
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
M  END


  Mrv1533004171502262D          

 45 52  0  0  0  0            999 V2000
    5.6501    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143    3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219    1.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6715    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507    0.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844    0.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    3.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    3.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    3.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    1.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    3.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    4.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 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
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
  6 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2OC3(OC2C(C)(C)O)C(O)C2(C)C4CCC5C6(CC46CC(O)C2(C)C13)CCC(OC1OCC(O)C(O)C1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h16-28,36-41H,8-15H2,1-7H3

> <INCHI_KEY>
JKPGINPCCVKTKQ-UHFFFAOYSA-N

> <FORMULA>
C35H56O10

> <MOLECULAR_WEIGHT>
636.823

> <EXACT_MASS>
636.387348003

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.69069812577347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.7526196169999981

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.821347293931016

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.144967435505716

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9508740412266974

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
161.0109

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.547   7.356   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.144   5.936   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.720   5.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.285   4.179   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.987   3.679   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.812   3.069   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.010   1.892   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.490   2.581   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.838   1.838   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.187   1.094   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.582   3.186   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.095   0.489   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.499   2.183   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.491   0.643   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.220   3.065   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.941   1.551   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724   2.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.293   1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.797   0.855   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.732   1.968   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.236   1.602   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.857   0.192   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.956   0.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.171   2.714   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.602   4.192   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.098   4.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.163   3.446   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.594   4.924   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.659   3.812   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.090   5.290   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.586   5.656   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.014   7.136   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.653   4.551   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.227   5.980   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.207   4.612   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.324   2.348   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.389   3.461   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.885   3.095   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.950   4.207   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.519   5.685   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.584   6.798   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.023   6.051   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.592   7.530   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.958   4.939   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.538   5.305   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13   35                                             
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    6   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   33                                             
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28   29                                             
CONECT   28   27   29                                                       
CONECT   29   28   17   27   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   15   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    2    6                                                  
CONECT   36   24   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Value	Source
12-Hydroxycimigenol-3-O-xylopyranoside	MeSH
Cimiside a	MeSH

Chemical Formula

C₃₅H₅₆O₁₀

Average Mass

636.8230 Da

Monoisotopic Mass

636.38735 Da

IUPAC Name

2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1CC2OC3(OC2C(C)(C)O)C(O)C2(C)C4CCC5C6(CC46CC(O)C2(C)C13)CCC(OC1OCC(O)C(O)C1O)C5(C)C

InChI Identifier

InChI=1S/C35H56O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h16-28,36-41H,8-15H2,1-7H3

InChI Key

JKPGINPCCVKTKQ-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
Actaea cimicifuga	LOTUS Database	35616633
Actaea dahurica	LOTUS Database	35616633
Actaea racemosa	LOTUS Database	35616633
Actaea yunnanensis	LOTUS Database	35616633

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
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxepane
Oxane
Monosaccharide
Meta-dioxolane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	1.77	ALOGPS
logP	1.75	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	161.01 m³·mol⁻¹	ChemAxon
Polarizability	70.69 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53463575

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol (NP0234326)

MOL for NP0234326 (2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0234326 (2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0234326 (2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0234326 (2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

PDB for NP0234326 (2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0234326 (2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0234326 (2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0234326 (2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

Structure for NP0234326 (2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0234326 (2-{[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)