NP-MRD: Showing NP-Card for Saniculasaponin X (NP0079285)

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Record Information

Version

2.0

Created at

2022-04-29 00:19:13 UTC

Updated at

2022-04-29 00:19:13 UTC

NP-MRD ID

NP0079285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saniculasaponin X

Description

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,3S,4R,7R,9R,12R,13R,17S,19S,20S,21R,22R)-2-hydroxy-19,22-bis(hydroxymethyl)-3,4,8,8,12,19-hexamethyl-21-{[(2E)-2-methylbut-2-enoyl]oxy}-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]Tricos-15-en-9-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Saniculasaponin X is found in Sanicula chinensis and Sanicula elata var.chinensis Makino . Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,3S,4R,7R,9R,12R,13R,17S,19S,20S,21R,22R)-2-hydroxy-19,22-bis(hydroxymethyl)-3,4,8,8,12,19-hexamethyl-21-{[(2E)-2-methylbut-2-enoyl]oxy}-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]Tricos-15-en-9-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202192D          

 54 60  0  0  1  0            999 V2000
    0.1351    0.6214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3637    1.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2081    1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    1.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5806    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048    0.6461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1087    0.4606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6713    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    0.0896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1538   -0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -0.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7874   -0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    0.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9384    0.2283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3266   -0.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4576   -0.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4846    0.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7097    0.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7390    1.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    3.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    0.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700   -1.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203   -0.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.5074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8417    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043    1.8998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2081    1.7143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4494    0.9253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8868    0.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1281   -0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    0.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7707    2.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256    3.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    2.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    1.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    2.2961    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  1  6  0  0  0
 30 31  1  0  0  0  0
 20 32  1  1  0  0  0
  1 32  1  1  0  0  0
 19 33  1  1  0  0  0
 18 34  1  1  0  0  0
 17 35  1  6  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 12 38  1  1  0  0  0
 39 38  1  6  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
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 43 46  1  6  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
  2 52  1  6  0  0  0
 52 53  1  0  0  0  0
  2 54  1  1  0  0  0
M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
   11.0370   -2.1801   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9479   -1.7180   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8439   -0.6703   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6955   -0.0075   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506    0.3697    0.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3444    1.8250    0.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4680    1.9476   -0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    0.6797   -0.8833 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4372    0.7942   -1.1481 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1792    2.1562   -1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    0.3422   -0.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8275    1.5857    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -0.3631    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -1.2509    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -1.6504    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -0.8001    0.4816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9991   -1.2099    0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1491   -2.6338   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -1.0707    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    0.0799    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -0.2196    0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.7446    0.4103   -0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0311   -0.0669   -0.9175 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4320   -1.3023   -2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.1069   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.2171   -0.8693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6737   -0.2746   -2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    0.1391   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -0.5046   -0.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9102   -1.8321   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -0.1059    1.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7817    1.1140    2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    2.1648    1.7018 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9608    3.5018    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    2.5035    2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    2.8346    3.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -0.2210    0.1705 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9669   -1.7724    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -2.7355    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7784    0.1842    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -2.8003   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2779    1.3993   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    1.8735   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    0.8009   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -1.2503   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.4615   -2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -0.1717   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.2454   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.3664   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -1.6811   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.5200   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.9865    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    1.6447    2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    0.8320    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    4.3442    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    3.5231    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5452    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    1.6449    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    3.3734    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481    3.6599    4.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -2.1442   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -2.1539    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -1.8234   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 28 29  1  0
 29 31  1  0
 29 30  2  0
 24 38  1  0
 38 39  1  6
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 16 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  0
 46 52  1  0
 52 53  1  6
 53 54  1  0
 52  8  1  0
 48  9  1  0
 52 11  1  0
 44 14  1  0
 44 19  1  0
 41 20  1  0
 36 26  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  1
  9 63  1  6
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 15 67  1  0
 15 68  1  0
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 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  1
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 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  1
 26 82  1  1
 28 83  1  1
 32 85  1  6
 33 86  1  0
 34 87  1  1
 35 88  1  0
 36 89  1  6
 37 90  1  0
 31 84  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  1
 42 98  1  0
 42 99  1  0
 43100  1  0
 43101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
 46105  1  1
 47106  1  0
 47107  1  0
 49108  1  0
 49109  1  0
 49110  1  0
 50111  1  0
 50112  1  0
 51113  1  0
 53114  1  0
 53115  1  0
 54116  1  0
M  END


  Mrv1652304292202192D          

 54 60  0  0  1  0            999 V2000
    0.1351    0.6214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3637    1.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2081    1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    1.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5806    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048    0.6461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1087    0.4606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6713    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    0.0896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1538   -0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -0.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7874   -0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    0.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9384    0.2283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3266   -0.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4576   -0.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4846    0.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7097    0.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7390    1.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    3.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    0.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700   -1.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203   -0.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.5074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8417    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043    1.8998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2081    1.7143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4494    0.9253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8868    0.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1281   -0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    0.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7707    2.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256    3.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    2.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    1.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    2.2961    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  1  6  0  0  0
 30 31  1  0  0  0  0
 20 32  1  1  0  0  0
  1 32  1  1  0  0  0
 19 33  1  1  0  0  0
 18 34  1  1  0  0  0
 17 35  1  6  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 12 38  1  1  0  0  0
 39 38  1  6  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
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 43 46  1  6  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
  2 52  1  6  0  0  0
 52 53  1  0  0  0  0
  2 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0079285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1[C@H]2O[C@@H]3[C@H](O)[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]45C)[C@H](C[C@@]2(C)CO)[C@]13CO

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O13/c1-9-19(2)34(50)54-32-31-37(5,17-42)16-21-20-10-11-23-38(6)14-13-24(51-35-27(46)25(44)26(45)28(52-35)33(48)49)36(3,4)22(38)12-15-39(23,7)40(20,8)29(47)30(53-31)41(21,32)18-43/h9-10,21-32,35,42-47H,11-18H2,1-8H3,(H,48,49)/b19-9+/t21-,22-,23+,24+,25-,26-,27+,28-,29-,30+,31+,32-,35+,37-,38-,39+,40-,41-/m0/s1

> <INCHI_KEY>
QQUSWVBCBCUJSZ-GMSNGLRESA-N

> <FORMULA>
C41H62O13

> <MOLECULAR_WEIGHT>
762.934

> <EXACT_MASS>
762.419042056

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
83.48072571695997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,3S,4R,7R,9R,12R,13R,17S,19S,20S,21R,22R)-2-hydroxy-19,22-bis(hydroxymethyl)-3,4,8,8,12,19-hexamethyl-21-{[(2E)-2-methylbut-2-enoyl]oxy}-23-oxahexacyclo[18.2.1.0^{3,16}.0^{4,13}.0^{7,12}.0^{17,22}]tricos-15-en-9-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.4660637923333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210078982690108

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941206179335428

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7840524099190036

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
193.50310000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,3S,4R,7R,9R,12R,13R,17S,19S,20S,21R,22R)-2-hydroxy-19,22-bis(hydroxymethyl)-3,4,8,8,12,19-hexamethyl-21-{[(2E)-2-methylbut-2-enoyl]oxy}-23-oxahexacyclo[18.2.1.0^{3,16}.0^{4,13}.0^{7,12}.0^{17,22}]tricos-15-en-9-yl]oxy}oxane-2-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       0.252   1.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.679   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.255   3.421   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.476   2.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.817   1.911   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.085   3.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.585   2.679   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.036   1.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.536   0.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.586   1.986   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.087   1.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.537   0.167   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.487  -0.959   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.987  -0.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.936  -1.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.436  -1.393   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.986   0.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.485   0.426   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.343  -0.708   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.721  -0.408   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.771   1.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.325   1.206   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.379   2.745   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.074   3.561   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.286   2.839   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.128   5.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.177   5.917   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.123   7.456   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.489   5.823   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.258   0.637   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.350   1.723   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.005  -0.431   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.797  -2.179   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.255  -1.017   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.935  -1.047   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.576  -2.048   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.193  -2.471   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.038  -0.179   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.088   0.947   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.638   2.420   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.688   3.546   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.189   3.200   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.639   1.727   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.589   0.601   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.039  -0.872   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      19.139   1.381   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.239   4.326   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.238   5.019   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.288   6.145   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.737   5.365   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.086   2.332   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.812   3.230   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.892   2.133   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.141   4.286   0.000  0.00  0.00           C+0
CONECT    1    2   22   32                                                  
CONECT    2    1    3   52   54                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   14   51                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14   36   37                                             
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    8   18   35                                             
CONECT   18   17    5   19   34                                             
CONECT   19   18   20   33                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20    4   22   30                                             
CONECT   22   21    1   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   21   31                                                       
CONECT   31   30                                                            
CONECT   32   20    1                                                       
CONECT   33   19                                                            
CONECT   34   18                                                            
CONECT   35   17                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   12   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    9                                                            
CONECT   52    2   53                                                       
CONECT   53   52                                                            
CONECT   54    2                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(1S,2R,3S,4R,7R,9R,12R,13R,17S,19S,20S,21R,22R)-2-hydroxy-19,22-bis(hydroxymethyl)-3,4,8,8,12,19-hexamethyl-21-{[(2E)-2-methylbut-2-enoyl]oxy}-23-oxahexacyclo[18.2.1.0,.0,.0,.0,]tricos-15-en-9-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₄₁H₆₂O₁₃

Average Mass

762.9340 Da

Monoisotopic Mass

762.41904 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1[C@H]2O[C@@H]3[C@H](O)[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]45C)[C@H](C[C@@]2(C)CO)[C@]13CO

InChI Identifier

InChI=1S/C41H62O13/c1-9-19(2)34(50)54-32-31-37(5,17-42)16-21-20-10-11-23-38(6)14-13-24(51-35-27(46)25(44)26(45)28(52-35)33(48)49)36(3,4)22(38)12-15-39(23,7)40(20,8)29(47)30(53-31)41(21,32)18-43/h9-10,21-32,35,42-47H,11-18H2,1-8H3,(H,48,49)/b19-9+/t21-,22-,23+,24+,25-,26-,27+,28-,29-,30+,31+,32-,35+,37-,38-,39+,40-,41-/m0/s1

InChI Key

QQUSWVBCBCUJSZ-GMSNGLRESA-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
Sanicula chinensis	LOTUS Database	35616633
Sanicula elata var.chinensis Makino	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
O-glucuronide
1-o-glucuronide
Naphthofuran
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Oxepane
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	3.27	ALOGPS
logP	2.47	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	193.5 m³·mol⁻¹	ChemAxon
Polarizability	83.48 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

162978654

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Saniculasaponin X (NP0079285)

MOL for NP0079285 (Saniculasaponin X)

3D MOL for NP0079285 (Saniculasaponin X)

3D SDF for NP0079285 (Saniculasaponin X)

3D-SDF for NP0079285 (Saniculasaponin X)

PDB for NP0079285 (Saniculasaponin X)

3D PDB for NP0079285 (Saniculasaponin X)

SMILES for NP0079285 (Saniculasaponin X)

INCHI for NP0079285 (Saniculasaponin X)

Structure for NP0079285 (Saniculasaponin X)

3D Structure for NP0079285 (Saniculasaponin X)