NP-MRD: Showing NP-Card for Tragopogonoside H (NP0077286)

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Record Information

Version

2.0

Created at

2022-04-28 22:27:00 UTC

Updated at

2022-04-28 22:27:00 UTC

NP-MRD ID

NP0077286

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tragopogonoside H

Description

(2R,3S,4S,5S,6S)-6-{[(3R,4aS,6aS,6bR,8R,8aS,12aR,14aS,14bS)-8a-({[(2S,3S,4R,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Tragopogonoside H is found in Tragopogon pratensis . Based on a literature review very few articles have been published on (2R,3S,4S,5S,6S)-6-{[(3R,4aS,6aS,6bR,8R,8aS,12aR,14aS,14bS)-8a-({[(2S,3S,4R,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200272D          

 79 87  0  0  1  0            999 V2000
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  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  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   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
   -0.1105    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
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -1.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  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    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  1  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 50  1  0  0  0  0
 11 51  1  6  0  0  0
  8 52  1  1  0  0  0
  5 53  1  1  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  2 56  1  1  0  0  0
 57 56  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 57 62  1  0  0  0  0
 61 63  1  6  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 60 66  1  6  0  0  0
 59 67  1  1  0  0  0
 58 68  1  1  0  0  0
 69 68  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 69 74  1  0  0  0  0
 73 75  1  1  0  0  0
 75 76  1  0  0  0  0
 72 77  1  1  0  0  0
 71 78  1  1  0  0  0
 70 79  1  6  0  0  0
M  END

     RDKit          3D

161169  0  0  0  0  0  0  0  0999 V2000
   12.4728   -0.0542   -2.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412   -1.0809   -2.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695   -1.5299   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3403   -0.9892   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2597   -1.4259    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2872   -0.8542    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457    0.0015    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4068    0.5297    2.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4471    0.2687    4.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    1.3992    2.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386    1.9780    3.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1124    1.3454    3.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2616    1.5455    2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    0.4741    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209   -0.6722    1.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    0.6552    0.3141 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3534    1.3893   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    0.6858   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.7307   -1.9964 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2927   -1.4280   -2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -0.7908   -3.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -1.4592   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.6918   -0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8973   -0.7948   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -1.6848   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -1.8004   -1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -1.1024   -1.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3509   -1.6348   -1.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4874   -3.0924   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -1.3372   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -1.4273   -2.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -0.8096   -1.6554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4174   -1.4053   -1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584   -0.5718   -1.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7700   -0.6411   -3.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6336    0.4522   -3.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7609    0.7379   -5.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676    0.1080   -5.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6102    1.7868   -5.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0021    0.1332   -3.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9763    0.0398   -3.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   -1.1899   -2.2532 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0148   -1.4570   -1.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239   -0.9864   -1.2413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1434   -0.0942   -0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1777   -0.5821    1.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3220    0.2304    1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6763    1.5493    1.8161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7016    1.9862    3.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0634    3.3318    3.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9290    1.9383    1.1063 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3624    3.1750    1.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0754    0.9642    1.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9786    1.4417    2.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5411   -0.4124    1.6297 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4259   -1.4318    1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -0.9637   -0.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1636    0.2589    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476   -2.1684    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -0.7789   -0.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6565   -0.7669    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292200272D          

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    7.7270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  1  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 50  1  0  0  0  0
 11 51  1  6  0  0  0
  8 52  1  1  0  0  0
  5 53  1  1  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  2 56  1  1  0  0  0
 57 56  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 57 62  1  0  0  0  0
 61 63  1  6  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 60 66  1  6  0  0  0
 59 67  1  1  0  0  0
 58 68  1  1  0  0  0
 69 68  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 69 74  1  0  0  0  0
 73 75  1  1  0  0  0
 75 76  1  0  0  0  0
 72 77  1  1  0  0  0
 71 78  1  1  0  0  0
 70 79  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H]([C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)C[C@H]3O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-49-45(38(63)30(60)25-73-49)76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)28(22-52)27-11-13-34-54(5)17-16-36(53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61)75-50-46(42(67)41(66)44(77-50)47(69)70)78-48-43(68)40(65)39(64)32(24-58)74-48/h9-12,14,21,28,30,32-36,38-46,48-50,58-61,63-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,30+,32-,33-,34+,35-,36-,38-,39+,40+,41+,42+,43-,44-,45+,46+,48-,49+,50+,54-,55+,56+,57+/m1/s1

> <INCHI_KEY>
RQWKIMYFRBWINY-JTEIPUGQSA-N

> <FORMULA>
C57H82O22

> <MOLECULAR_WEIGHT>
1119.261

> <EXACT_MASS>
1118.52977428

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
119.05806676215269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.0775465923333365

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.865132679768026

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.413582500240074

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428984202

> <JCHEM_POLAR_SURFACE_AREA>
347.58000000000004

> <JCHEM_REFRACTIVITY>
274.3145

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6S)-6-{[(3R,4aS,6aS,6bR,8R,8aS,12aR,14aS,14bS)-8a-({[(2S,3S,4R,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   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       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.173  -3.429   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.976  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.286  -4.565   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.516  -3.231   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.286  -7.232   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.206  -7.232   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334  -4.565   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334  -7.232   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.644  -5.898   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.954  -7.232   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.264  -5.898   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.034  -7.232   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.264  -8.566   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.724  -8.566   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.034  -9.899   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.574  -9.899   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.574  -7.232   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.964   2.104   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      18.274   3.437   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      19.044   2.104   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      19.044   4.771   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.654   6.105   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.804   7.438   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.344   7.438   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      13.654   8.772   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       9.034   8.772   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       7.494   6.105   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       9.034   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   56                                                  
CONECT    3    2    4   54   55                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   53                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   52                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   51                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   20   26                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22   15                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   16   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   30   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   45                                                            
CONECT   51   11                                                            
CONECT   52    8                                                            
CONECT   53    5                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    2   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   68                                                  
CONECT   59   58   60   67                                                  
CONECT   60   59   61   66                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   60                                                            
CONECT   67   59                                                            
CONECT   68   58   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   79                                                  
CONECT   71   70   72   78                                                  
CONECT   72   71   73   77                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73   69                                                       
CONECT   75   73   76                                                       
CONECT   76   75                                                            
CONECT   77   72                                                            
CONECT   78   71                                                            
CONECT   79   70                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  174    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₅₇H₈₂O₂₂

Average Mass

1119.2610 Da

Monoisotopic Mass

1118.52977 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H]([C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)C[C@H]3O)=CC=C1O

InChI Identifier

InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-49-45(38(63)30(60)25-73-49)76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)28(22-52)27-11-13-34-54(5)17-16-36(53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61)75-50-46(42(67)41(66)44(77-50)47(69)70)78-48-43(68)40(65)39(64)32(24-58)74-48/h9-12,14,21,28,30,32-36,38-46,48-50,58-61,63-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,30+,32-,33-,34+,35-,36-,38-,39+,40+,41+,42+,43-,44-,45+,46+,48-,49+,50+,54-,55+,56+,57+/m1/s1

InChI Key

RQWKIMYFRBWINY-JTEIPUGQSA-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
Tragopogon pratensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Methoxyphenol
Tricarboxylic acid or derivatives
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Beta-hydroxy acid
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Oxane
Hydroxy acid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.08	ALOGPS
logP	3.08	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	347.58 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	274.31 m³·mol⁻¹	ChemAxon
Polarizability	119.06 Å³	ChemAxon
Number of Rings	9	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

163056437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tragopogonoside H (NP0077286)

MOL for NP0077286 (Tragopogonoside H)

3D MOL for NP0077286 (Tragopogonoside H)

3D SDF for NP0077286 (Tragopogonoside H)

3D-SDF for NP0077286 (Tragopogonoside H)

PDB for NP0077286 (Tragopogonoside H)

3D PDB for NP0077286 (Tragopogonoside H)

SMILES for NP0077286 (Tragopogonoside H)

INCHI for NP0077286 (Tragopogonoside H)

Structure for NP0077286 (Tragopogonoside H)

3D Structure for NP0077286 (Tragopogonoside H)