NP-MRD: Showing NP-Card for Congmuyanoside D (NP0084854)

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Record Information

Version

2.0

Created at

2022-04-29 05:28:57 UTC

Updated at

2022-04-29 05:28:57 UTC

NP-MRD ID

NP0084854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Congmuyanoside D

Description

Congmuyanoside D is found in Aralia elata . Based on a literature review very few articles have been published on (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207282D          

 59 65  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
  3 30  1  6  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  6  0  0  0
 39 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  1  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 36 57  1  0  0  0  0
 34 58  1  0  0  0  0
 58 59  1  0  0  0  0
  2 59  1  0  0  0  0
M  END

     RDKit          3D

124130  0  0  0  0  0  0  0  0999 V2000
   -9.0653    0.6253   -2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9103    1.4065   -0.8517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5250    2.7579   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6114    0.6135    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6982    0.2646    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4674   -0.5223    0.8709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9968   -1.8998    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9319   -2.3645   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5512   -2.6286    1.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210    0.0847   -0.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4257    1.5123   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -0.0133   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232    0.1164   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    0.0560   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -0.2022   -0.8606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2163   -0.5503   -1.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0114   -1.5845   -2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    0.7237   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    1.3674   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    0.4687   -0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5065    0.3789   -0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    0.9979   -0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9418    2.0352   -1.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9286    1.6871    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0877   -0.9581    1.8406 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4370   -0.7419    3.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3721   -1.9644    1.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1929   -2.9663    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583   -1.2878   -0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3644   -1.9981   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    0.0903   -0.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5578   -0.9744    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.8952    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5422   -2.0332   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -1.0494    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2574   -2.1035    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -1.6771    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9334    1.0544   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0616    3.4740   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6186    2.6498   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4510    1.1825    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0424   -0.3459   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3777    1.1438    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2355   -0.4159    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6110   -3.6304    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4168   -0.4518   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    2.0371   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3546    2.0810    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    0.2940   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7408    2.8547    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    3.7391    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    0.5748    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245   -0.0586    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5246    1.1030    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4479   -0.0548    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5111   -0.2127   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195    2.2436    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815   -1.3825    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8306   -0.0053    3.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6392   -2.4920    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6625   -2.7167   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0804   -1.2085   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685   -1.7689   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422   -0.3414   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263   -1.8606    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -1.6565   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3080   -2.5115    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3695   -0.5790    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48112  1  0
 49113  1  0
 49114  1  0
 51115  1  0
 51116  1  0
 51117  1  0
  9 67  1  0
M  END


  Mrv1652304292207282D          

 59 65  0  0  1  0            999 V2000
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    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
  3 30  1  6  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  6  0  0  0
 39 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  1  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 36 57  1  0  0  0  0
 34 58  1  0  0  0  0
 58 59  1  0  0  0  0
  2 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O14/c1-37(2)14-15-42(36(51)52)21(16-37)20-8-9-25-39(5)12-11-27(38(3,4)24(39)10-13-40(25,6)41(20,7)17-26(42)45)55-35-32(50)33(29(47)23(19-44)54-35)56-34-31(49)30(48)28(46)22(18-43)53-34/h8,21-35,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,39-,40+,41+,42+/m0/s1

> <INCHI_KEY>
ZDTSZVPEFWQKIT-NGKCJDCMSA-N

> <FORMULA>
C42H68O14

> <MOLECULAR_WEIGHT>
796.992

> <EXACT_MASS>
796.46090687

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.25294938340764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.822351074999999

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.940207459118422

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.608656366907516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981090768056771

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
199.9666

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.173   4.969   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.274  -4.565   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.274  -7.232   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.734  -7.232   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   59                                             
CONECT    3    2    4   30   31                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12    6   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22   29                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   12   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   18                                                       
CONECT   30    3                                                            
CONECT   31    3   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   58                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   57                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
CONECT   52   39   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   36                                                       
CONECT   58   34   59                                                       
CONECT   59   58    2                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Value	Source
(4AR,5R,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₂H₆₈O₁₄

Average Mass

796.9920 Da

Monoisotopic Mass

796.46091 Da

IUPAC Name

(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C42H68O14/c1-37(2)14-15-42(36(51)52)21(16-37)20-8-9-25-39(5)12-11-27(38(3,4)24(39)10-13-40(25,6)41(20,7)17-26(42)45)55-35-32(50)33(29(47)23(19-44)54-35)56-34-31(49)30(48)28(46)22(18-43)53-34/h8,21-35,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,39-,40+,41+,42+/m0/s1

InChI Key

ZDTSZVPEFWQKIT-NGKCJDCMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aralia elata	Plant	KNApSAcK

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	2.6	ALOGPS
logP	1.82	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199.97 m³·mol⁻¹	ChemAxon
Polarizability	87.25 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

C00054464

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

163184157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Congmuyanoside D (NP0084854)

MOL for NP0084854 (Congmuyanoside D)

3D MOL for NP0084854 (Congmuyanoside D)

3D SDF for NP0084854 (Congmuyanoside D)

3D-SDF for NP0084854 (Congmuyanoside D)

PDB for NP0084854 (Congmuyanoside D)

3D PDB for NP0084854 (Congmuyanoside D)

SMILES for NP0084854 (Congmuyanoside D)

INCHI for NP0084854 (Congmuyanoside D)

Structure for NP0084854 (Congmuyanoside D)

3D Structure for NP0084854 (Congmuyanoside D)