NP-MRD: Showing NP-Card for Œ±-Hederin (NP0137179)

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Record Information

Version

1.0

Created at

2022-05-30 16:44:09 UTC

Updated at

2022-05-30 16:44:10 UTC

NP-MRD ID

NP0137179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Œ±-Hederin

Description

Alpha-Hederin, also known as a-hederin, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Œ±-Hederin is found in Akebia quinata, Akebia trifoliata, Anemoclema glaucifolium, Anemone cernua, Anemone chinensis, Anemone coronaria, Clematis chinensis, Clematis orientalis, Clematis tangutica, Clematis tibetana, Elattostachys apetala, Eleutherococcus sieboldianus, Gliricidia sepium, Hedera canariensis, Hedera caucasigena, Hedera colchica, Hedera helix, Hedera hibernica, Hedera nepalensis, Kalopanax septemlobus, Lepisanthes rubiginosa, Lonicera japonica, Lonicera macranthoides, Medicago polymorpha, Nigella sativa, Polyscias fulva, Anemone dahurica, Sapindus delavayi and Sapindus mukorossi. Alpha-Hederin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161503572D          

 53 59  0  0  0  0            999 V2000
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  0  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
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  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
    8.5520   -1.7309    0.0000 C   0  0  0  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  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
    7.7270   -0.3020    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
    6.4895    0.4125    0.0000 C   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
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  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
    4.8395    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  0  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  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
    1.5395    0.4125    0.0000 C   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
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    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
    2.7770    1.1270    0.0000 C   0  0  0  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
    0.7145    1.8414    0.0000 C   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
    1.1270    2.5559    0.0000 O   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
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 23 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
    6.6811   -2.6545    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879   -1.2964    1.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7744   -1.3688    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -0.0829   -0.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3863    0.0121   -1.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    1.0393   -1.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1998    0.3910   -2.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4271   -0.2351   -1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.2261   -1.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2698   -0.9137   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -0.5270   -1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.4164   -0.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8918    1.7497   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -0.1297   -0.5136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1125    0.0861   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    0.2154   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450   -0.1735    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450    0.0147    0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2296    0.1681   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5909    0.4806    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1786    1.7715   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5944   -0.6072   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4818    0.6998    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8681   -0.4242    2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5994   -0.9940    1.7180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0768   -2.2700    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0539   -2.8531    1.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684   -2.8927    0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890   -1.1127    2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -0.9577    2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.7744    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4693   -2.1583    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.1450    0.8816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0453    1.5232    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -0.3259    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -0.6396    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    0.5200    0.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6070    0.7259    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9827    2.2045    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    0.0417    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    0.3333    1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.5046   -3.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    0.1999   -4.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    1.2515   -4.0191 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3777    0.7323   -4.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    1.9949   -2.7206 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1099    2.6155   -2.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100    0.1813   -0.2797 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8461   -0.4126   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1779   -0.4307    0.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9033   -1.5601    0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627   -0.7928    2.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0313   -1.8208    2.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626   -2.6566    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2467   -0.5830    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    0.6894    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.6249   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    1.1582   -2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.0253   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -1.7965   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -1.1944   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7364   -1.4872   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0631    2.3307   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    2.4125   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -1.2662   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.7785   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    1.0224   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    0.6724   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699    1.0228    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2544   -0.6407   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621    1.1215   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7806    1.5752   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3565    2.4984   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5196   -0.2187   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0607    1.6981    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -1.2147    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3205    2.1754    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    1.4770    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    1.9958    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.5087    2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -1.2651    2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -1.5989    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978   -0.8104    2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.4416    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    2.6199   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    2.3928    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    2.7989    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    0.4963    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.0485    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    0.5278    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.5856   -4.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7298   -1.6423    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063    0.0594    2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2455   -2.5097    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 46 47  1  0
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 40 41  1  0
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 38  9  1  0
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  2 57  1  1
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 46112  1  6
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 44110  1  6
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 39102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 48114  1  6
 49115  1  0
 50116  1  1
 51117  1  0
 52118  1  1
 53119  1  0
M  END


  Mrv1533004161503572D          

 53 59  0  0  0  0            999 V2000
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   11.0270   -0.3020    0.0000 C   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
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    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    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
    6.4895    0.4125    0.0000 C   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
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  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  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
    1.5395    0.4125    0.0000 C   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
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    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
    2.7770    1.1270    0.0000 C   0  0  0  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
    0.7145    1.8414    0.0000 C   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
    1.1270    2.5559    0.0000 O   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
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 23 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)

> <INCHI_KEY>
KEOITPILCOILGM-UHFFFAOYSA-N

> <FORMULA>
C41H66O12

> <MOLECULAR_WEIGHT>
750.967

> <EXACT_MASS>
750.455427565

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.34318669486613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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>
3.72

> <JCHEM_LOGP>
3.449635893999999

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.126458299384215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259174913109

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7857237588739405

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
192.71960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   39                                             
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   29   37   41                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   23   28   40                                             
CONECT   40   39                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   20   15   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48    4   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
a-Hederin	Generator
Α-hederin	Generator
beta-Hederin	MeSH
Rha-ara-3beta-hederagenin	MeSH
alpha-Hederin	MeSH
10-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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

C₄₁H₆₆O₁₂

Average Mass

750.9670 Da

Monoisotopic Mass

750.45543 Da

IUPAC Name

10-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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

10-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)

InChI Key

KEOITPILCOILGM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Akebia quinata	LOTUS Database	35616633
Akebia trifoliata	LOTUS Database	35616633
Anemoclema glaucifolium	LOTUS Database	35616633
Anemone cernua	LOTUS Database	35616633
Anemone chinensis	LOTUS Database	35616633
Anemone coronaria	LOTUS Database	35616633
Clematis chinensis	LOTUS Database	35616633
Clematis orientalis	LOTUS Database	35616633
Clematis tangutica	LOTUS Database	35616633
Clematis tibetana	LOTUS Database	35616633
Elattostachys apetala	LOTUS Database	35616633
Eleutherococcus sieboldianus	LOTUS Database	35616633
Gliricidia sepium	LOTUS Database	35616633
Hedera canariensis	LOTUS Database	35616633
Hedera caucasigena	LOTUS Database	35616633
Hedera colchica	LOTUS Database	35616633
Hedera helix	LOTUS Database	35616633
Hedera hibernica	LOTUS Database	35616633
Hedera nepalensis	LOTUS Database	35616633
Kalopanax septemlobus	LOTUS Database	35616633
Lepisanthes rubiginosa	LOTUS Database	35616633
Lonicera japonica	LOTUS Database	35616633
Lonicera macranthoides	LOTUS Database	35616633
Medicago polymorpha	LOTUS Database	35616633
Nigella sativa	LOTUS Database	35616633
Polyscias fulva	LOTUS Database	35616633
Pulsatilla dahurica	LOTUS Database	35616633
Sapindus delavayi	LOTUS Database	35616633
Sapindus mukorossi	LOTUS Database	35616633

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
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Oxacycle
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	3.72	ALOGPS
logP	3.45	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.72 m³·mol⁻¹	ChemAxon
Polarizability	82.34 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

Α-Hederin

METLIN ID

Not Available

PubChem Compound

267360

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Œ±-Hederin (NP0137179)

MOL for NP0137179 (Œ±-Hederin)

3D MOL for NP0137179 (Œ±-Hederin)

3D SDF for NP0137179 (Œ±-Hederin)

3D-SDF for NP0137179 (Œ±-Hederin)

PDB for NP0137179 (Œ±-Hederin)

3D PDB for NP0137179 (Œ±-Hederin)

SMILES for NP0137179 (Œ±-Hederin)

INCHI for NP0137179 (Œ±-Hederin)

Structure for NP0137179 (Œ±-Hederin)

3D Structure for NP0137179 (Œ±-Hederin)