NP-MRD: Showing NP-Card for 7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol (NP0167116)

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Record Information

Version

2.0

Created at

2022-09-03 02:38:22 UTC

Updated at

2022-09-03 02:38:22 UTC

NP-MRD ID

NP0167116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol

Description

7,9,13-Trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol 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. 7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol is found in Rohdea chinensis. 7,9,13-Trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261516542D          

 48 53  0  0  0  0            999 V2000
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339   -0.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226   -0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425   -0.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573   -3.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -2.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -3.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -3.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -3.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -4.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -5.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -2.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -2.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -2.0612    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    4.9856   -1.0185    1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    0.2163    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    0.5468    2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -0.4846    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.6508    0.9200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7351   -0.9191    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.5884    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    0.3841    0.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1265    1.0899   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    0.1274   -0.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5362    0.3718   -0.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0992    1.6301   -0.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6282    1.8249    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5565    1.8090   -0.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8336    2.8251    0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878    0.5586    0.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6970    0.3965    1.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6645    0.7521    0.4004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8801    1.8682    1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2486    1.1063   -0.9397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6509    0.9691   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8028    0.2226   -2.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7294   -0.8342   -2.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4116   -0.2717   -1.9809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5184    0.5153   -2.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686   -0.5638   -0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5695   -1.8266   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952   -0.8548   -0.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0098   -1.8282    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -2.1392    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -1.2624   -0.3459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7812   -1.7394   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -1.0142   -0.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6226   -1.7038    0.8126 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1864   -2.2578    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    1.3412    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    0.7784    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169    1.7229    0.2131 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8481    1.6041   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1953    0.2991   -1.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3344    0.0967   -2.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166    0.9261   -3.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4193   -0.1516   -0.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5497    0.5772   -1.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810    0.0434    0.7948 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3537   -0.2924    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8241    1.5162    0.9831 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8540    2.2591    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558   -1.1324    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -1.8934    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    1.5261    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    0.8336    3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4696   -0.1510    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -0.4750   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1864   -0.0903    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0819    2.2001   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4348   -2.0490    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6800   -1.6821   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246   -2.6779   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -1.4224   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1781    0.4525   -3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -1.2349   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3892    0.0891   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042   -0.5354    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -0.4630    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7004    1.7528    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    3.1148    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
 34 33  1  0
 33  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
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 29 30  1  0
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  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 36  1  0
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 47 48  1  0
  5 34  1  0
 47 38  1  0
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 28 11  1  0
 26 16  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 34 86  1  6
 33 85  1  6
  8 56  1  1
  9 57  1  0
  9 58  1  0
 10 59  1  1
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 25 73  1  0
 27 74  1  0
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 27 76  1  0
 28 77  1  6
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
  6 55  1  0
  4 53  1  0
  4 54  1  0
  3 51  1  0
  3 52  1  0
  1 49  1  0
  1 50  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  6
 40 93  1  1
 41 94  1  0
 41 95  1  0
 42 96  1  0
 43 97  1  1
 44 98  1  0
 45 99  1  1
 46100  1  0
 47101  1  1
 48102  1  0
M  END


  Mrv1533004261516542D          

 48 53  0  0  0  0            999 V2000
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    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6339   -0.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226   -0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425   -0.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573   -3.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -2.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -3.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -3.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -3.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -4.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -5.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -2.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -2.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -2.0612    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4C(O)C(O)C5(O)C(O)C(O)C(O)C(O)C5(C)C4CCC23C)OC1(O)CCC(=C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O15/c1-12(11-46-29-25(40)22(37)20(35)17(10-34)47-29)5-8-32(44)13(2)19-16(48-32)9-15-18-14(6-7-30(15,19)3)31(4)26(41)23(38)24(39)28(43)33(31,45)27(42)21(18)36/h13-29,34-45H,1,5-11H2,2-4H3

> <INCHI_KEY>
JCWLMPUVLGHLCN-UHFFFAOYSA-N

> <FORMULA>
C33H54O15

> <MOLECULAR_WEIGHT>
690.78

> <EXACT_MASS>
690.346271039

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.77778409933042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-3.8574880536666663

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.041892380169402

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.547206678970438

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377551722983

> <JCHEM_POLAR_SURFACE_AREA>
270.44999999999993

> <JCHEM_REFRACTIVITY>
162.8364

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.055  -0.922   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.117  -0.583   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.029  -1.824   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.559  -1.654   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.147  -6.956   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.716  -4.302   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.039  -5.779   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.576  -5.296   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.427  -6.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.740  -7.829   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.965  -5.838   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.815  -6.863   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.647  -6.380   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.797  -7.405   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.259  -6.922   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.408  -7.947   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.095  -9.455   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.572  -5.414   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.034  -4.932   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.422  -4.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.735  -2.882   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.960  -4.873   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.189  -3.848   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   22                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   12   23   24                                             
CONECT   23   22                                                            
CONECT   24   22    7   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    3    6   28                                             
CONECT   28   27                                                            
CONECT   29    4   30                                                       
CONECT   30   29    2   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₁₅

Average Mass

690.7800 Da

Monoisotopic Mass

690.34627 Da

IUPAC Name

7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol

Traditional Name

7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4C(O)C(O)C5(O)C(O)C(O)C(O)C(O)C5(C)C4CCC23C)OC1(O)CCC(=C)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H54O15/c1-12(11-46-29-25(40)22(37)20(35)17(10-34)47-29)5-8-32(44)13(2)19-16(48-32)9-15-18-14(6-7-30(15,19)3)31(4)26(41)23(38)24(39)28(43)33(31,45)27(42)21(18)36/h13-29,34-45H,1,5-11H2,2-4H3

InChI Key

JCWLMPUVLGHLCN-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
Rohdea chinensis	LOTUS Database	35616633

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
22-hydroxysteroid
3-hydroxysteroid
4-hydroxysteroid
1-hydroxysteroid
2-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Cyclitol or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
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	-1.3	ALOGPS
logP	-3.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.55	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	270.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.84 m³·mol⁻¹	ChemAxon
Polarizability	71.78 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol (NP0167116)

MOL for NP0167116 (7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol)

3D MOL for NP0167116 (7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol)

3D SDF for NP0167116 (7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol)

3D-SDF for NP0167116 (7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol)

PDB for NP0167116 (7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol)

3D PDB for NP0167116 (7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol)

SMILES for NP0167116 (7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol)

INCHI for NP0167116 (7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol)

Structure for NP0167116 (7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol)

3D Structure for NP0167116 (7,9,13-trimethyl-6-[3-({[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-6,14,15,16,17,18,19,20-octol)