NP-MRD: Showing NP-Card for chuktabrin D (NP0041149)

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Record Information

Version

2.0

Created at

2021-06-20 23:08:05 UTC

Updated at

2021-06-30 00:15:29 UTC

NP-MRD ID

NP0041149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chuktabrin D

Provided By

JEOL Database JEOL Logo

Description

chuktabrin D is found in Chukrasia tabularis var. velutina. chuktabrin D was first documented in 2012 (Liu, J., et al.). Based on a literature review very few articles have been published on (R)-[(1R,2R,3R,5R,6S,7S,8R,12R,13R,17R,18R,19S,20S)-10-ethyl-3,6,7,17,18-pentahydroxy-20-(2-methoxy-2-oxoethyl)-2,5,19-trimethyl-15-oxo-9,14,16-trioxahexacyclo[10.4.3.1²,⁵.0¹,¹³.0³,⁷.0⁸,¹³]Icos-10-en-19-yl](furan-3-yl)methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101083D          

 86 92  0  0  0  0            999 V2000
   -4.4789    3.2195   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    1.7229   -0.1392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5075    0.8856   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -0.1207    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -1.0524    0.7749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3718   -1.0886    2.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3240   -1.7199    3.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.3396    2.6573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0512    1.1170    3.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    2.4663    2.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    3.1350    3.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    3.0587    2.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    0.3054    3.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.6209    3.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.4745    5.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    0.1099    5.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.0304    5.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -2.0449    1.9650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6154   -3.3792    1.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -1.6020    0.8157 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8481   -2.5271    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.5221   -0.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3002   -2.8701   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -2.8356   -1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -3.7908   -2.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -1.5861   -1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -0.8548   -0.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2746    0.6211   -0.9493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5864    1.2135   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.9121   -2.2923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4950    1.2585   -3.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.0631   -2.1760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5071    2.7423   -0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.3143   -2.4172 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9924    2.2709   -2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.4875   -3.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3241   -0.2521   -2.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3860   -1.1120   -3.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.9764   -1.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8930   -2.1764   -2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    0.2288   -1.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5058   -0.1757   -1.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2302    0.8106   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    1.4930    0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    0.8038   -0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    1.6901    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511    3.5106   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    3.5254    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184    3.7805   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    1.4547   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    1.5011    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   -0.3371    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -2.0473    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -2.6324    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -2.0036    4.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -1.0415    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.8365    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    3.0682    4.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    2.6659    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    4.1878    3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    0.9310    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    0.5994    5.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.2254    5.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.1284    2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -3.8295    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -0.6380    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -3.4017    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    1.1489   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    1.6034   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    2.8129   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    3.4976   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    2.8549   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.9814   -3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    1.7433   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -0.1484   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    1.0779   -4.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.5563   -4.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.7706   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -1.8644   -3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -2.8587   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.6729   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.1295   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.2837   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    1.6069    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    1.4072    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    2.7250    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 22  1  0  0  0  0
 43 45  1  0  0  0  0
  8 13  1  0  0  0  0
 43 44  2  0  0  0  0
 27 28  1  0  0  0  0
 45 46  1  0  0  0  0
 37 36  1  0  0  0  0
 34 36  1  0  0  0  0
 39 22  1  0  0  0  0
 32 33  1  0  0  0  0
 22 20  1  0  0  0  0
 34 35  1  6  0  0  0
 18  6  1  0  0  0  0
 39 40  1  6  0  0  0
 37 30  1  0  0  0  0
 27 26  1  6  0  0  0
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 27  5  1  0  0  0  0
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 29  3  1  0  0  0  0
 24 25  2  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  5  4  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
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 30 32  1  0  0  0  0
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 34 32  1  0  0  0  0
 37 38  1  6  0  0  0
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 30 31  1  6  0  0  0
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 20 21  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END

     RDKit          3D

 86 92  0  0  0  0  0  0  0  0999 V2000
   -4.4789    3.2195   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    1.7229   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.8856   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -0.1207    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -1.0524    0.7749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3718   -1.0886    2.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3240   -1.7199    3.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.3396    2.6573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0512    1.1170    3.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    2.4663    2.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    3.1350    3.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    3.0587    2.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4729    0.6209    3.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.4745    5.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7545   -1.6020    0.8157 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8481   -2.5271    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.5221   -0.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3002   -2.8701   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -2.8356   -1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -3.7908   -2.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -1.5861   -1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2746    0.6211   -0.9493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5864    1.2135   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.9121   -2.2923 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3345    1.6901    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1106    3.0682    4.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    2.6659    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    4.1878    3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    0.9310    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    0.5994    5.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.2254    5.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.1284    2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -3.8295    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -0.6380    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -3.4017    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    1.1489   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    1.6034   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    2.8129   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    3.4976   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    2.8549   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.9814   -3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    1.7433   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -0.1484   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    1.0779   -4.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.5563   -4.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.7706   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -1.8644   -3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -2.8587   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.6729   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.1295   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.2837   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    1.6069    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    1.4072    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    2.7250    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 22  1  0
 43 45  1  0
  8 13  1  0
 43 44  2  0
 27 28  1  0
 45 46  1  0
 37 36  1  0
 34 36  1  0
 39 22  1  0
 32 33  1  0
 22 20  1  0
 34 35  1  6
 18  6  1  0
 39 40  1  6
 37 30  1  0
 27 26  1  6
 30 28  1  0
 22 23  1  6
 27  5  1  0
 23 24  1  0
 26 24  1  0
 29  3  1  0
 24 25  2  0
  3  4  2  0
  9 10  1  0
  5  4  1  0
 10 11  1  0
 13 14  1  0
 28 29  1  0
 37 39  1  0
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 20 18  1  0
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 16 17  1  0
 17 13  2  0
 41 34  1  0
 10 12  2  0
 30 32  1  0
  3  2  1  0
  6  8  1  1
  2  1  1  0
 34 32  1  0
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 30 31  1  6
 41 42  1  0
  6  7  1  0
  8  9  1  0
 20 21  1  0
 42 43  1  0
 18 19  1  0
 20 66  1  1
 18 64  1  1
  8 57  1  6
 28 68  1  1
  4 52  1  0
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 32 70  1  6
 42 82  1  0
 42 83  1  0
 46 84  1  0
 46 85  1  0
 46 86  1  0
 36 75  1  0
 36 76  1  0
 33 71  1  0
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  2 50  1  0
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 31 69  1  0
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  7 55  1  0
  7 56  1  0
 21 67  1  0
 19 65  1  0
M  END


  Mrv1652306212101083D          

 86 92  0  0  0  0            999 V2000
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   -4.7618    1.7229   -0.1392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5075    0.8856   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -0.1207    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -1.0524    0.7749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3718   -1.0886    2.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3240   -1.7199    3.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.3396    2.6573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0512    1.1170    3.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    2.4663    2.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    3.1350    3.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0816    0.3054    3.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.6209    3.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.4745    5.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3002   -2.8701   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3860   -1.1120   -3.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.9764   -1.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8930   -2.1764   -2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    0.2288   -1.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5058   -0.1757   -1.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3345    1.6901    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2203   -0.1484   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0726   -0.5563   -4.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.7706   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0501   -0.2837   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    1.6069    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0104    2.7250    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 22  1  0  0  0  0
 43 45  1  0  0  0  0
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 18  6  1  0  0  0  0
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 27  5  1  0  0  0  0
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 29  3  1  0  0  0  0
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  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  5  4  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 13  2  0  0  0  0
 41 34  1  0  0  0  0
 10 12  2  0  0  0  0
 30 32  1  0  0  0  0
  3  2  1  0  0  0  0
  6  8  1  1  0  0  0
  2  1  1  0  0  0  0
 34 32  1  0  0  0  0
 37 38  1  6  0  0  0
  6  5  1  0  0  0  0
 30 31  1  6  0  0  0
 41 42  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
 42 43  1  0  0  0  0
 18 19  1  0  0  0  0
 20 66  1  1  0  0  0
 18 64  1  1  0  0  0
  8 57  1  6  0  0  0
 28 68  1  1  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
 41 81  1  1  0  0  0
 32 70  1  6  0  0  0
 42 82  1  0  0  0  0
 42 83  1  0  0  0  0
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 46 85  1  0  0  0  0
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 36 75  1  0  0  0  0
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 33 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 40 78  1  0  0  0  0
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 40 80  1  0  0  0  0
 11 58  1  0  0  0  0
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 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 17 63  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  1 47  1  0  0  0  0
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  1 49  1  0  0  0  0
 38 77  1  0  0  0  0
 31 69  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
 21 67  1  0  0  0  0
 19 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2(O[H])[C@@]3([H])OC(=C([H])[C@@]4([H])[C@@]33OC(=O)O[C@@]3([C@]([H])(O[H])[C@]([H])(O[H])[C@@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3=C([H])OC([H])=C3[H])[C@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]23O[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O14/c1-7-16-10-18-27(4,22(43-14(2)33)15-8-9-42-12-15)20(35)21(36)32-28(5)17(11-19(34)41-6)26(3)13-29(28,39)30(40,23(26)37)24(44-16)31(18,32)45-25(38)46-32/h8-10,12,17-18,20-24,35-37,39-40H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,23-,24+,26+,27-,28+,29+,30-,31+,32-/m0/s1

> <INCHI_KEY>
FBOYJBNANGKEPY-LEGYSAPZSA-N

> <FORMULA>
C32H40O14

> <MOLECULAR_WEIGHT>
648.658

> <EXACT_MASS>
648.241805968

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.758654424049794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-[(1R,2R,3R,5R,6S,7S,8R,12R,13R,17R,18R,19S,20S)-10-ethyl-3,6,7,17,18-pentahydroxy-20-(2-methoxy-2-oxoethyl)-2,5,19-trimethyl-15-oxo-9,14,16-trioxahexacyclo[10.4.3.1^{2,5}.0^{1,13}.0^{3,7}.0^{8,13}]icos-10-en-19-yl](furan-3-yl)methyl acetate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-0.5642411893333334

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.791602286959886

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.725542110449119

> <JCHEM_PKA_STRONGEST_BASIC>
-2.882834730100636

> <JCHEM_POLAR_SURFACE_AREA>
211.64999999999998

> <JCHEM_REFRACTIVITY>
151.04900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(1R,2R,3R,5R,6S,7S,8R,12R,13R,17R,18R,19S,20S)-10-ethyl-3,6,7,17,18-pentahydroxy-20-(2-methoxy-2-oxoethyl)-2,5,19-trimethyl-15-oxo-9,14,16-trioxahexacyclo[10.4.3.1^{2,5}.0^{1,13}.0^{3,7}.0^{8,13}]icos-10-en-19-yl](furan-3-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 92  0  0  0  0  0  0  0  0999 V2000
   -4.4789    3.2195   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    1.7229   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.8856   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -0.1207    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -1.0524    0.7749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3718   -1.0886    2.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3240   -1.7199    3.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.3396    2.6573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0512    1.1170    3.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    2.4663    2.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    3.1350    3.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    3.0587    2.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    0.3054    3.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.6209    3.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.4745    5.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    0.1099    5.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.0304    5.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -2.0449    1.9650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6154   -3.3792    1.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -1.6020    0.8157 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8481   -2.5271    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.5221   -0.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3002   -2.8701   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -2.8356   -1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -3.7908   -2.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -1.5861   -1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -0.8548   -0.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2746    0.6211   -0.9493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5864    1.2135   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.9121   -2.2923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4950    1.2585   -3.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.0631   -2.1760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5071    2.7423   -0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.3143   -2.4172 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9924    2.2709   -2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.4875   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -0.2521   -2.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3860   -1.1120   -3.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.9764   -1.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8930   -2.1764   -2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    0.2288   -1.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5058   -0.1757   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    0.8106   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    1.4930    0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    0.8038   -0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    1.6901    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511    3.5106   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    3.5254    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184    3.7805   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    1.4547   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    1.5011    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   -0.3371    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -2.0473    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -2.6324    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -2.0036    4.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -1.0415    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.8365    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    3.0682    4.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    2.6659    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    4.1878    3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    0.9310    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    0.5994    5.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.2254    5.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.1284    2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -3.8295    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -0.6380    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -3.4017    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    1.1489   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    1.6034   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    2.8129   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    3.4976   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    2.8549   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.9814   -3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    1.7433   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -0.1484   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    1.0779   -4.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.5563   -4.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.7706   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -1.8644   -3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -2.8587   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.6729   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.1295   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.2837   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    1.6069    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    1.4072    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    2.7250    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 22  1  0
 43 45  1  0
  8 13  1  0
 43 44  2  0
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 45 46  1  0
 37 36  1  0
 34 36  1  0
 39 22  1  0
 32 33  1  0
 22 20  1  0
 34 35  1  6
 18  6  1  0
 39 40  1  6
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 27 26  1  6
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 22 23  1  6
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 23 24  1  0
 26 24  1  0
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 24 25  2  0
  3  4  2  0
  9 10  1  0
  5  4  1  0
 10 11  1  0
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 28 29  1  0
 37 39  1  0
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 20 18  1  0
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 41 34  1  0
 10 12  2  0
 30 32  1  0
  3  2  1  0
  6  8  1  1
  2  1  1  0
 34 32  1  0
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  8  9  1  0
 20 21  1  0
 42 43  1  0
 18 19  1  0
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 15 62  1  0
 17 63  1  0
  2 50  1  0
  2 51  1  0
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 21 67  1  0
 19 65  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.479   3.220  -0.163  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.762   1.723  -0.139  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.507   0.886  -0.098  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.341  -0.121   0.773  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.150  -1.052   0.775  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.372  -1.089   2.155  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.324  -1.720   3.220  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.900   0.340   2.657  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.051   1.117   3.048  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.939   2.466   2.916  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.146   3.135   3.501  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.990   3.059   2.426  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.082   0.305   3.805  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.473   0.621   3.751  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.960   0.475   5.028  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.965   0.110   5.873  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.170   0.030   5.136  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.167  -2.045   1.965  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.615  -3.379   1.691  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.755  -1.602   0.816  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.848  -2.527   0.783  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.080  -1.522  -0.584  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.300  -2.870  -0.950  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.482  -2.836  -1.623  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.000  -3.791  -2.173  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.017  -1.586  -1.561  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.304  -0.855  -0.542  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.275   0.621  -0.949  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.586   1.214  -1.059  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.550   0.912  -2.292  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.495   1.258  -3.332  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.505   2.063  -2.176  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.507   2.742  -0.936  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.842   1.314  -2.417  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.992   2.271  -2.684  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.430   0.488  -3.627  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.324  -0.252  -2.863  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.386  -1.112  -3.722  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.088  -0.976  -1.717  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.893  -2.176  -2.315  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.042   0.229  -1.273  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.506  -0.176  -1.009  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.230   0.811  -0.118  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.697   1.493   0.746  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.561   0.804  -0.403  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.335   1.690   0.407  0.00  0.00           C+0
HETATM   47  H   UNK     0      -3.951   3.511  -1.077  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.869   3.525   0.692  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.418   3.781  -0.128  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.334   1.455  -1.036  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.402   1.501   0.723  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.136  -0.337   1.484  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.614  -2.047   0.678  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.802  -2.632   2.845  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.779  -2.004   4.125  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.130  -1.042   3.517  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.398   0.837   1.824  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.111   3.068   4.590  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.056   2.666   3.119  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.155   4.188   3.205  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.051   0.931   2.890  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.936   0.599   5.476  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.062  -0.225   5.691  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.431  -2.128   2.880  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.764  -3.829   2.543  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.180  -0.638   1.089  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.432  -3.402   0.624  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.775   1.149  -0.140  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.285   1.603  -2.864  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.325   2.813  -2.958  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.120   3.498  -0.993  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.243   2.855  -1.793  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.732   2.981  -3.477  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.892   1.743  -3.016  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.220  -0.148  -4.031  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.042   1.078  -4.466  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.073  -0.556  -4.149  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.385  -2.771  -1.542  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.681  -1.864  -3.004  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.247  -2.859  -2.878  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.651   0.673  -0.354  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.563  -1.129  -0.478  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.050  -0.284  -1.953  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.380   1.607   0.098  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.261   1.407   1.462  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.010   2.725   0.259  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1   50   51                                             
CONECT    3   29    4    2                                                  
CONECT    4    3    5   52                                                  
CONECT    5   27    4    6   53                                             
CONECT    6   18    8    5    7                                             
CONECT    7    6   54   55   56                                             
CONECT    8   13    6    9   57                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   58   59   60                                             
CONECT   12   10                                                            
CONECT   13    8   14   17                                                  
CONECT   14   13   15   61                                                  
CONECT   15   14   16   62                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13   63                                                  
CONECT   18    6   20   19   64                                             
CONECT   19   18   65                                                       
CONECT   20   22   18   21   66                                             
CONECT   21   20   67                                                       
CONECT   22   27   39   20   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   27   24                                                       
CONECT   27   22   28   26    5                                             
CONECT   28   27   30   29   68                                             
CONECT   29    3   28                                                       
CONECT   30   37   28   32   31                                             
CONECT   31   30   69                                                       
CONECT   32   33   30   34   70                                             
CONECT   33   32   71                                                       
CONECT   34   36   35   41   32                                             
CONECT   35   34   72   73   74                                             
CONECT   36   37   34   75   76                                             
CONECT   37   36   30   39   38                                             
CONECT   38   37   77                                                       
CONECT   39   22   40   37   41                                             
CONECT   40   39   78   79   80                                             
CONECT   41   39   34   42   81                                             
CONECT   42   41   43   82   83                                             
CONECT   43   45   44   42                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   84   85   86                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   28                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   42                                                            
CONECT   84   46                                                            
CONECT   85   46                                                            
CONECT   86   46                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  184    0
END

RDKit          3D

86 92  0  0  0  0  0  0  0  0999 V2000
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    1.4729    0.6209    3.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.4745    5.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(R)-[(1R,2R,3R,5R,6S,7S,8R,12R,13R,17R,18R,19S,20S)-10-Ethyl-3,6,7,17,18-pentahydroxy-20-(2-methoxy-2-oxoethyl)-2,5,19-trimethyl-15-oxo-9,14,16-trioxahexacyclo[10.4.3.1,.0,.0,.0,]icos-10-en-19-yl](furan-3-yl)methyl acetic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₄

Average Mass

648.6580 Da

Monoisotopic Mass

648.24181 Da

IUPAC Name

(R)-[(1R,2R,3R,5R,6S,7S,8R,12R,13R,17R,18R,19S,20S)-10-ethyl-3,6,7,17,18-pentahydroxy-20-(2-methoxy-2-oxoethyl)-2,5,19-trimethyl-15-oxo-9,14,16-trioxahexacyclo[10.4.3.1^{2,5}.0^{1,13}.0^{3,7}.0^{8,13}]icos-10-en-19-yl](furan-3-yl)methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2(O[H])[C@@]3([H])OC(=C([H])[C@@]4([H])[C@@]33OC(=O)O[C@@]3([C@]([H])(O[H])[C@]([H])(O[H])[C@@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3=C([H])OC([H])=C3[H])[C@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]23O[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H40O14/c1-7-16-10-18-27(4,22(43-14(2)33)15-8-9-42-12-15)20(35)21(36)32-28(5)17(11-19(34)41-6)26(3)13-29(28,39)30(40,23(26)37)24(44-16)31(18,32)45-25(38)46-32/h8-10,12,17-18,20-24,35-37,39-40H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,23-,24+,26+,27-,28+,29+,30-,31+,32-/m0/s1

InChI Key

FBOYJBNANGKEPY-LEGYSAPZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chukrasia tabularis var. velutina	JEOL database	Liu, J., et al, Chem. Pharm. Bull. 60, 195 (2012)

Chemical Taxonomy

Classification

Not classified

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	1.36	ALOGPS
logP	-0.56	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.73	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	211.65 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.05 m³·mol⁻¹	ChemAxon
Polarizability	62.76 Å³	ChemAxon
Number of Rings	7	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

56929878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, J., et al. (2012). Liu, J., et al, Chem. Pharm. Bull. 60, 195 (2012). Chem. Pharm. Bull..

Showing NP-Card for chuktabrin D (NP0041149)

MOL for NP0041149 (chuktabrin D)

3D MOL for NP0041149 (chuktabrin D)

3D SDF for NP0041149 (chuktabrin D)

3D-SDF for NP0041149 (chuktabrin D)

PDB for NP0041149 (chuktabrin D)

3D PDB for NP0041149 (chuktabrin D)

SMILES for NP0041149 (chuktabrin D)

INCHI for NP0041149 (chuktabrin D)

Structure for NP0041149 (chuktabrin D)

3D Structure for NP0041149 (chuktabrin D)