NP-MRD: Showing NP-Card for Convallamaroside (NP0052111)

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Record Information

Version

2.0

Created at

2022-04-27 23:17:00 UTC

Updated at

2022-04-27 23:17:00 UTC

NP-MRD ID

NP0052111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Convallamaroside

Description

(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-16-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-14-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Convallamaroside is found in Convallaria majalis . Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-16-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-14-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282201172D          

 84 93  0  0  1  0            999 V2000
    5.4243    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    2.5614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2669    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    1.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1157    2.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6043    3.4078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2730    4.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    4.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4304    5.5836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9191    6.2483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7391    6.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0704    5.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5817    4.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    6.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    7.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    5.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    6.4300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4591    6.5209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1278    7.2764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6165    7.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4365    7.8503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7678    7.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    8.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    8.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    7.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    5.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    2.8340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8070    2.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1383    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    2.2601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6557    3.0157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    2.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6587    2.1281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3708    1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.8020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1226    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0410    4.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4398    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -0.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8088   -0.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9933   -1.7030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7820   -1.9453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3861   -1.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2016   -0.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -2.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3892   -2.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    3.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    1.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7269    1.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0582    0.8686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5695    0.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7495    0.2947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4182    1.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9008   -0.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208   -0.6426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0521   -1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8721   -1.4890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3608   -0.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0295   -0.0687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2095    0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3381    0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808   -0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034   -2.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8782    0.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    2.2888    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 11 15  1  6  0  0  0
 10 16  1  1  0  0  0
  9 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 21 25  1  1  0  0  0
 20 26  1  1  0  0  0
 19 27  1  6  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
  4 31  1  0  0  0  0
 29 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
 28 35  1  6  0  0  0
 36 33  1  6  0  0  0
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 37 38  1  0  0  0  0
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 37 39  1  6  0  0  0
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M  END

     RDKit          3D

178187  0  0  0  0  0  0  0  0999 V2000
    0.6891    2.4376   -8.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404    2.1288   -7.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    3.1102   -7.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    3.6124   -5.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    4.3022   -5.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4099    5.3379   -6.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    3.3861   -5.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.2866   -3.8595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2254    2.2397   -3.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.6776   -1.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1155    2.0587   -0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0562    0.5578   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.0541    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    0.5989    1.9770 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1358   -0.5729    2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -1.0196    1.6933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6868   -2.0477    2.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -3.2327    1.5756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2987   -4.2701    2.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8257   -8.7599    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -8.1921    0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7283   -8.8567   -2.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -6.8307   -2.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2976   -6.2744   -3.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -5.6882   -1.7693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1963   -4.9301   -1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -4.6206   -0.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9287   -3.5618    0.8870 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8074    0.1651    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6949    1.2936    3.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    2.0881    3.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9007    1.2435    4.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472    2.0040    3.7511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3469    2.1839    2.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    3.3440    4.4964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1942    3.6704    5.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804    3.2193    5.6548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9627    4.4753    6.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    2.9627    5.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7379    2.4946    6.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    3.4407    6.4926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4884    3.1810    6.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    2.1080    7.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282201172D          

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    6.9069    1.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7269    1.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0582    0.8686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5695    0.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4182    1.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9008   -0.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208   -0.6426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0521   -1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8721   -1.4890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3608   -0.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0295   -0.0687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2095    0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0052111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](C[C@@H](O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)O[C@]1(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47+,48-,49+,50+,51+,52-,53-,54+,55-,56-,57+/m0/s1

> <INCHI_KEY>
FNDDEEUISKKDMU-SJANFEQTSA-N

> <FORMULA>
C57H94O27

> <MOLECULAR_WEIGHT>
1211.352

> <EXACT_MASS>
1210.598247767

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
127.1076862612772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-16-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-14-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-3.115564119333335

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.886618279034487

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.458643274681997

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216157919807

> <JCHEM_POLAR_SURFACE_AREA>
425.21000000000015

> <JCHEM_REFRACTIVITY>
281.5337999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-16-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-14-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.125   6.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.744   4.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.832   3.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.301   3.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.683   5.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.595   6.361   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.976   7.772   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.889   9.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.270  10.423   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.182  11.663   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.713  11.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.331  10.084   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.419   8.843   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.862   9.914   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.625  12.735   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.564  13.074   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.739  10.592   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.121  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.590  12.172   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.972  13.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.884  14.823   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.415  14.654   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.033  13.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.327  15.895   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.266  16.234   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.441  13.752   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.678  10.932   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.152   5.290   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.240   4.049   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.858   2.639   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.389   2.469   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.709   4.219   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.091   5.629   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.003   6.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.533   6.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.558   5.477   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.230   3.972   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.559   3.195   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.303   3.820   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.921   5.230   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.229   6.254   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.077   7.787   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.393   4.778   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.738   3.277   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.210   2.825   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.338   3.874   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.554   1.324   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.026   0.872   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.371  -0.629   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.243  -1.678   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.588  -3.179   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.060  -3.631   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.187  -2.582   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.843  -1.081   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.659  -3.035   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.004  -4.536   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.404  -5.132   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.460  -4.228   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -3.771  -1.226   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.071   6.255   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.328   6.967   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.064   6.531   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      12.274   4.612   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      12.893   3.201   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.424   3.032   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.042   1.621   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.130   0.381   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.599   0.550   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      11.981   1.961   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      11.687  -0.691   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      14.748  -1.030   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      16.279  -1.199   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      16.897  -2.610   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      18.428  -2.779   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      19.340  -1.539   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      18.722  -0.128   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      17.191   0.041   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      19.634   1.112   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      21.164   0.943   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      20.871  -1.708   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      19.046  -4.190   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      15.985  -3.851   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      16.573   1.452   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      15.336   4.272   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6   28   62                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16   10                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   19                                                            
CONECT   28    5   29   35                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30    4                                                       
CONECT   32   29   33   38                                                  
CONECT   33   32   34   36   61                                             
CONECT   34   33   35                                                       
CONECT   35   34   28                                                       
CONECT   36   33   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   32                                                       
CONECT   39   37   40                                                       
CONECT   40   39   41   43   60                                             
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   59                                                  
CONECT   51   50   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   52                                                            
CONECT   58   51                                                            
CONECT   59   50                                                            
CONECT   60   40                                                            
CONECT   61   33                                                            
CONECT   62    5                                                            
CONECT   63    2   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66   84                                                  
CONECT   66   65   67   83                                                  
CONECT   67   66   68   71                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68   64                                                       
CONECT   70   68                                                            
CONECT   71   67   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74   82                                                  
CONECT   74   73   75   81                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76   72                                                       
CONECT   78   76   79                                                       
CONECT   79   78                                                            
CONECT   80   75                                                            
CONECT   81   74                                                            
CONECT   82   73                                                            
CONECT   83   66                                                            
CONECT   84   65                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  186    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₄O₂₇

Average Mass

1211.3520 Da

Monoisotopic Mass

1210.59825 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](C[C@@H](O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)O[C@]1(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47+,48-,49+,50+,51+,52-,53-,54+,55-,56-,57+/m0/s1

InChI Key

FNDDEEUISKKDMU-SJANFEQTSA-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
Convallaria majalis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Furostane-skeleton
Diterpene glycoside
22-hydroxysteroid
Diterpenoid
Hydroxysteroid
Terpene glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acyl
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	ALOGPS
logP	-3.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	425.21 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	281.53 m³·mol⁻¹	ChemAxon
Polarizability	127.11 Å³	ChemAxon
Number of Rings	10	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

163053201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Convallamaroside (NP0052111)

MOL for NP0052111 (Convallamaroside)

3D MOL for NP0052111 (Convallamaroside)

3D SDF for NP0052111 (Convallamaroside)

3D-SDF for NP0052111 (Convallamaroside)

PDB for NP0052111 (Convallamaroside)

3D PDB for NP0052111 (Convallamaroside)

SMILES for NP0052111 (Convallamaroside)

INCHI for NP0052111 (Convallamaroside)

Structure for NP0052111 (Convallamaroside)

3D Structure for NP0052111 (Convallamaroside)