NP-MRD: Showing NP-Card for 11-Deoxyisochiisanoside (NP0080971)

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Record Information

Version

2.0

Created at

2022-04-29 01:57:06 UTC

Updated at

2022-04-29 01:57:06 UTC

NP-MRD ID

NP0080971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-Deoxyisochiisanoside

Description

2-[(1R,2R,5R,8R,9R,10S,13R,14S,15R,18S)-18-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]Icosan-8-yl]acetic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 11-Deoxyisochiisanoside is found in Acanthopanax senticosus forma inermis and Eleutherococcus senticosus. Based on a literature review very few articles have been published on 2-[(1R,2R,5R,8R,9R,10S,13R,14S,15R,18S)-18-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]Icosan-8-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203572D          

 67 74  0  0  1  0            999 V2000
    5.3770    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    2.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0713    1.4496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6233    0.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4518    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -1.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495   -0.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    1.4496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8338    2.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2463    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    2.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5963    1.4496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0088    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.4496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3588    2.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7713    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3908    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    2.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    3.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    2.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    3.4127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2520    3.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369    3.9939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4014    4.7476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5809    4.8338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0960    4.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2755    4.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    5.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    3.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    3.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    3.0678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0490    2.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8695    2.2278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3544    2.8953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0189    3.6490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1984    3.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1682    5.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749    2.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598    3.4765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3243    4.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8092    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6297    4.8114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9652    4.0577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4803    3.3902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8159    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7857    3.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1146    5.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736    5.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641    1.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    2.7744    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 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
  3 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 10 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 19 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  1  0  0  0
 33 40  1  6  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  6  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  6  0  0  0
 55 58  1  6  0  0  0
 54 59  1  1  0  0  0
 53 60  1  6  0  0  0
 44 61  1  1  0  0  0
 43 62  1  6  0  0  0
 14 63  1  6  0  0  0
 11 64  1  1  0  0  0
  4 65  1  1  0  0  0
  2 66  1  0  0  0  0
  2 67  1  0  0  0  0
M  END

     RDKit          3D

143150  0  0  0  0  0  0  0  0999 V2000
   -3.4143    1.2502   -5.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.2312   -4.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -0.5817   -4.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -0.0772   -3.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2510   -1.5206   -3.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -2.3090   -2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.2256   -1.1115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8122   -0.9355   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.5865   -1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    0.1160   -0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.3986   -0.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8031    0.3533    0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    0.2784    0.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9164    1.0827    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674    0.9744    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9246    0.3318    2.6023 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7280    1.8273    2.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9462    2.5329    2.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299   -0.0440    1.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9965   -0.2569    1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7628    0.3606    0.4940 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3991   -0.6548   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3369   -1.3305    0.5165 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7354   -2.6602   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5727   -0.4617    0.7170 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0650   -0.5865    2.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2090    0.9966    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2178    1.3548   -0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8320    1.1921    1.1239 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5288    2.5708    1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443   -1.3296    0.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5482   -1.8378   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8220   -1.9983    0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4253    2.9844   -1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6865   -1.0262    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -0.6334    0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4518   -1.8959   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    0.2727   -1.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5298    0.6741   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2651    0.7548    0.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2394    2.0653    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5199    0.7794    0.0085 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0017   -0.1784   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6041   -1.4479   -2.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3671    0.5367   -3.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4524    0.7598    1.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9533   -0.1465    2.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1768    0.3837    3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7470   -1.4351    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -0.4211    1.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5513   -0.4873    2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075   -0.7589    2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    0.1430    0.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0875   -0.0414   -1.6566 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0644    1.4698   -5.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -1.3878   -3.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -0.9648   -5.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692    0.0919   -4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.5130   -3.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -1.5492   -3.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -1.9739   -4.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -3.0251   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -2.9068   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -0.3622   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.7856    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    2.1657    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203572D          

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M  END
> <DATABASE_ID>
NP0080971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H]([C@H]4[C@H]4CC[C@@H]6[C@@]7(C)[C@@H](CC(O)=O)OC(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O19/c1-20(2)22-11-14-48(16-15-45(6)23(30(22)48)9-10-27-46(45,7)13-12-26-44(4,5)67-28(17-29(50)51)47(26,27)8)43(60)66-42-37(58)34(55)32(53)25(64-42)19-61-40-38(59)35(56)39(24(18-49)63-40)65-41-36(57)33(54)31(52)21(3)62-41/h21-28,30-42,49,52-59H,1,9-19H2,2-8H3,(H,50,51)/t21-,22-,23+,24+,25+,26-,27-,28+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45+,46+,47-,48-/m0/s1

> <INCHI_KEY>
CNNOYZDJRLCNJD-JLKWFRLMSA-N

> <FORMULA>
C48H76O19

> <MOLECULAR_WEIGHT>
957.117

> <EXACT_MASS>
956.498080227

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.9208180995627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,5R,8R,9R,10S,13R,14S,15R,18S)-18-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosan-8-yl]acetic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.089365422000001

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.772559930235813

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.69311570639942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648688400141788

> <JCHEM_POLAR_SURFACE_AREA>
301.04999999999995

> <JCHEM_REFRACTIVITY>
230.02810000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,5R,8R,9R,10S,13R,14S,15R,18S)-18-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosan-8-yl]acetic 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  O   UNK     0      10.037   2.188   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.876   3.719   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.370   4.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.600   2.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.630   1.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.310   0.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.454  -0.975   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.134  -2.482   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.919  -0.499   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.060   2.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.290   4.040   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.060   5.373   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.600   5.373   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.750   4.040   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.980   2.706   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.750   1.372   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.290   1.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.440   2.706   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.670   4.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.440   5.373   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.980   5.373   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.837   3.719   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.998   2.188   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.409   1.561   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.729   0.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.194  -0.421   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.415  -0.975   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.235   5.285   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.391   6.692   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.767   5.124   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.672   6.370   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.204   6.209   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.109   7.455   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.483   8.862   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.951   9.023   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.046   7.777   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.514   7.938   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.325  10.430   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.388  10.108   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.641   7.294   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.267   5.887   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.798   5.726   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.425   4.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.956   4.159   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.862   5.405   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.235   6.811   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.704   6.972   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -12.140   8.057   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.514   9.464   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -13.393   5.244   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -14.298   6.489   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -13.672   7.896   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -14.577   9.142   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -16.109   8.981   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.735   7.574   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.830   6.328   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -16.456   4.922   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -18.267   7.413   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -17.014  10.227   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -13.951  10.549   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -11.583   2.752   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.520   3.074   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.520   5.373   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.451   5.571   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.973   1.299   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.379   4.055   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.367   5.179   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   66   67                                             
CONECT    3    2    4   13                                                  
CONECT    4    3    5   10   65                                             
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   17                                                  
CONECT   11   10   12   14   64                                             
CONECT   12   11   13                                                       
CONECT   13   12    3                                                       
CONECT   14   11   15   21   63                                             
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   10                                                       
CONECT   18   15   19   24                                                  
CONECT   19   18   20   22   28                                             
CONECT   20   19   21                                                       
CONECT   21   20   14                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   62                                                  
CONECT   44   43   45   61                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   45   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   58                                                  
CONECT   56   55   51   57                                                  
CONECT   57   56                                                            
CONECT   58   55                                                            
CONECT   59   54                                                            
CONECT   60   53                                                            
CONECT   61   44                                                            
CONECT   62   43                                                            
CONECT   63   14                                                            
CONECT   64   11                                                            
CONECT   65    4                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
2-[(1R,2R,5R,8R,9R,10S,13R,14S,15R,18S)-18-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0,.0,.0,]icosan-8-yl]acetate	Generator

Chemical Formula

C₄₈H₇₆O₁₉

Average Mass

957.1170 Da

Monoisotopic Mass

956.49808 Da

IUPAC Name

Traditional Name

[(1R,2R,5R,8R,9R,10S,13R,14S,15R,18S)-18-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosan-8-yl]acetic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H]([C@H]4[C@H]4CC[C@@H]6[C@@]7(C)[C@@H](CC(O)=O)OC(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C48H76O19/c1-20(2)22-11-14-48(16-15-45(6)23(30(22)48)9-10-27-46(45,7)13-12-26-44(4,5)67-28(17-29(50)51)47(26,27)8)43(60)66-42-37(58)34(55)32(53)25(64-42)19-61-40-38(59)35(56)39(24(18-49)63-40)65-41-36(57)33(54)31(52)21(3)62-41/h21-28,30-42,49,52-59H,1,9-19H2,2-8H3,(H,50,51)/t21-,22-,23+,24+,25+,26-,27-,28+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45+,46+,47-,48-/m0/s1

InChI Key

CNNOYZDJRLCNJD-JLKWFRLMSA-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
Acanthopanax senticosus forma inermis	Plant	KNApSAcK
Eleutherococcus senticosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Oligosaccharide
Diterpenoid
18-oxosteroid
Oxosteroid
Steroid
16-oxasteroid
O-glycosyl compound
Glycosyl compound
Oxane
Dicarboxylic acid or derivatives
Tetrahydrofuran
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	1.34	ALOGPS
logP	1.09	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	230.03 m³·mol⁻¹	ChemAxon
Polarizability	100.92 Å³	ChemAxon
Number of Rings	8	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

154495946

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 11-Deoxyisochiisanoside (NP0080971)

MOL for NP0080971 (11-Deoxyisochiisanoside)

3D MOL for NP0080971 (11-Deoxyisochiisanoside)

3D SDF for NP0080971 (11-Deoxyisochiisanoside)

3D-SDF for NP0080971 (11-Deoxyisochiisanoside)

PDB for NP0080971 (11-Deoxyisochiisanoside)

3D PDB for NP0080971 (11-Deoxyisochiisanoside)

SMILES for NP0080971 (11-Deoxyisochiisanoside)

INCHI for NP0080971 (11-Deoxyisochiisanoside)

Structure for NP0080971 (11-Deoxyisochiisanoside)

3D Structure for NP0080971 (11-Deoxyisochiisanoside)