NP-MRD: Showing NP-Card for 2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate (NP0196325)

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Record Information

Version

2.0

Created at

2022-09-04 14:24:03 UTC

Updated at

2022-09-04 14:24:04 UTC

NP-MRD ID

NP0196325

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate

Description

2-(2-Hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-22-yl)propan-2-yl acetate 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-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate is found in Actaea cimicifuga and Actaea simplex. 2-(2-Hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-22-yl)propan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505542D          

 49 56  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
    8.3474    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6715    0.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002    0.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615    1.8374    0.0000 C   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
    4.6355    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
   -2.9175    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    1.2657    0.0000 O   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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
  6 37  1  0  0  0  0
 27 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

109116  0  0  0  0  0  0  0  0999 V2000
   10.1168    2.9216   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6812    2.5320   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    2.8266    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    1.8885   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    1.4023   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1404   -1.9385    0.7877 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9817   -1.0419    1.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6582   -1.4100    0.5401 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6087   -1.8727   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -2.3798    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -2.1520    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -1.3639    0.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6160   -2.1483   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5416   -1.8394    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -0.8153    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843   -0.0288    0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4647   -0.5637    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538    0.3228    0.4848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2623   -0.0891    1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659    0.9679    1.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6060    1.0719    3.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2425   -0.0719    3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6034   -0.0578    0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9456   -0.0498    0.6871 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9890    0.3872    2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2747    1.9502    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    0.6049    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    0.2620   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    1.0190    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.4692    2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    0.9792    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.7420   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    2.6977   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  6
  9  8  1  0
  8  5  1  0
  5  6  1  0
  5  7  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 10 48  1  0
 48 49  1  0
 48 46  1  0
 46 47  1  1
 46 45  1  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 23  1  0
 23 22  1  6
 21 22  1  6
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  6
 17 16  1  0
 23 24  1  0
 24 25  1  0
 25 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
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  1  0
 39 41  1  0
 16 14  1  0
 37 28  1  0
  8 12  1  0
 17 46  1  0
 16 10  1  0
 21 45  1  0
 39 42  1  0
 21 23  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 14 63  1  6
 13 61  1  0
 13 62  1  0
 12 60  1  6
  8 59  1  6
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  7 58  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 48108  1  6
 49109  1  0
 47105  1  0
 47106  1  0
 47107  1  0
 45104  1  6
 44102  1  0
 44103  1  0
 43100  1  0
 43101  1  0
 42 99  1  6
 22 75  1  0
 22 76  1  0
 20 73  1  0
 20 74  1  0
 19 71  1  0
 19 72  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 16 67  1  1
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  1
 28 82  1  1
 30 83  1  6
 31 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  1
 34 88  1  0
 35 89  1  6
 36 90  1  0
 37 91  1  6
 38 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
M  END


  Mrv1533004251505542D          

 49 56  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
    8.3474    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6715    0.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002    0.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615    1.8374    0.0000 C   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
    4.6355    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
   -2.9175    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    1.2657    0.0000 O   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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
  6 37  1  0  0  0  0
 27 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196325

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2OC3(OC2C(C)(C)OC(C)=O)C(O)C2(C)C4CCC5C6(CC46CCC2(C)C13)CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O11/c1-18-15-20-29(33(5,6)47-19(2)40)49-38(48-20)28(18)34(7)13-14-37-17-36(37)12-11-24(46-30-27(43)26(42)25(41)21(16-39)45-30)32(3,4)22(36)9-10-23(37)35(34,8)31(38)44/h18,20-31,39,41-44H,9-17H2,1-8H3

> <INCHI_KEY>
NCPUFUMYGPQEOY-UHFFFAOYSA-N

> <FORMULA>
C38H60O11

> <MOLECULAR_WEIGHT>
692.887

> <EXACT_MASS>
692.413562752

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.94459378702386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.794221152333332

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.782106840267058

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.121883230629429

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
174.6094

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-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      15.582   3.186   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.095   0.489   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.187   1.094   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.505   1.890   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.854   1.146   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.475   3.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.499   2.183   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.491   0.643   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.220   3.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.941   1.551   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724   2.699   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.293   1.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.797   0.855   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.732   1.968   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.236   1.602   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.857   0.192   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.956   0.746   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.171   2.714   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.602   4.192   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.098   4.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.163   3.446   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.594   4.924   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.659   3.812   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.090   5.290   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.586   5.656   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.653   4.551   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.227   5.980   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.207   4.612   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.324   2.348   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.389   3.461   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.885   3.095   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.950   4.207   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.446   3.841   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.877   2.363   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.519   5.685   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.584   6.798   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.023   6.051   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.592   7.530   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.958   4.939   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.538   5.305   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16   37                                             
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   35                                             
CONECT   19   18                                                            
CONECT   20   18   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   23   31   32                                             
CONECT   31   30   32                                                       
CONECT   32   31   20   30   33                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   18   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    2    6                                                  
CONECT   38   27   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Value	Source
2-(2-Hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0,.0,.0,.0,.0,]tetracosan-22-yl)propan-2-yl acetic acid	Generator
2-(2-Hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₀O₁₁

Average Mass

692.8870 Da

Monoisotopic Mass

692.41356 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC2OC3(OC2C(C)(C)OC(C)=O)C(O)C2(C)C4CCC5C6(CC46CCC2(C)C13)CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C

InChI Identifier

InChI=1S/C38H60O11/c1-18-15-20-29(33(5,6)47-19(2)40)49-38(48-20)28(18)34(7)13-14-37-17-36(37)12-11-24(46-30-27(43)26(42)25(41)21(16-39)45-30)32(3,4)22(36)9-10-23(37)35(34,8)31(38)44/h18,20-31,39,41-44H,9-17H2,1-8H3

InChI Key

NCPUFUMYGPQEOY-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 simplex	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
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
15-hydroxysteroid
Hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxepane
Monosaccharide
Oxane
Meta-dioxolane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.08	ALOGPS
logP	2.79	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.61 m³·mol⁻¹	ChemAxon
Polarizability	76.94 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

85175060

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-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate (NP0196325)

MOL for NP0196325 (2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate)

3D MOL for NP0196325 (2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate)

3D SDF for NP0196325 (2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate)

3D-SDF for NP0196325 (2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate)

PDB for NP0196325 (2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate)

3D PDB for NP0196325 (2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate)

SMILES for NP0196325 (2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate)

INCHI for NP0196325 (2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate)

Structure for NP0196325 (2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate)

3D Structure for NP0196325 (2-(2-hydroxy-3,8,8,17,19-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl)propan-2-yl acetate)