NP-MRD: Showing NP-Card for 2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0190889)

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Record Information

Version

2.0

Created at

2022-09-04 07:38:33 UTC

Updated at

2022-09-04 07:38:33 UTC

NP-MRD ID

NP0190889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Description

2-{[4,5-Dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-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. 2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol is found in Dracaena concinna. 2-{[4,5-Dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502532D          

 63 70  0  0  0  0            999 V2000
    3.1293   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    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
    3.3696   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -3.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -4.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -4.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -4.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -5.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -4.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -2.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -2.8908    0.0000 O   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
    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
    8.3026   -1.0679    0.0000 C   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
    9.6112   -1.6417    0.0000 C   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
    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
    9.1060   -4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -4.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147   -5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834   -5.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720   -6.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634   -5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -6.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -5.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9547   -5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234   -6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -6.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808   -7.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695   -8.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608   -7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -8.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -7.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148   -5.6012    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
    5.1791   -2.6791    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
    4.3853   -3.9166    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  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
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
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 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
 46 48  1  0  0  0  0
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 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 33 54  1  0  0  0  0
 28 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 25 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 24 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 22 61  1  0  0  0  0
 61 62  1  0  0  0  0
  3 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
    6.4677   -0.3135    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1457   -0.2350    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682   -1.0490   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -1.5572   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.6336   -0.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1618    0.2384   -1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    1.3977   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    0.0498    0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -0.2307    0.9180 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6860    0.8243    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    0.6288    0.5628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8262    0.9305    1.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1356    0.5051    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    1.3073    2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    1.2069    2.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5081    0.2083    2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -1.0587    1.7642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8228   -2.0966    2.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -0.9427    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    0.4978   -0.0925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5327    1.1797    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772    1.8463   -0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1911    3.2559   -0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394    3.8342   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253    3.4373   -2.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3508    4.6124   -2.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4610    2.4601   -1.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4661    3.2131   -0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7501    1.5682   -0.5069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0988    0.2445   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7842   -0.2316    0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1796   -1.3920    0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302   -2.3009   -0.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3147   -3.4827    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4865   -2.7628   -0.7096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3028   -3.4716   -1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3912   -1.5863   -1.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1368   -1.0669   -2.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2396   -0.5517    0.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9901    0.5790   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    1.1124    0.5613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0331    2.4689   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    0.3242    0.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4685    0.2955   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.7893   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -0.7546   -0.1003 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3214    0.7149    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929    0.0798    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6149    0.8023    0.3166 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0739    0.7778   -1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074   -0.5313   -1.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6972   -0.7112   -2.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573    0.0885   -3.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6172   -0.9772   -0.5326 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9480   -2.3011   -0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721   -0.8819    0.9192 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2635   -1.7952    1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    0.5037    1.2483 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7832    1.4088    1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    0.3058    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390   -0.9669    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618   -1.9832   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9478    1.3736   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    2.1622   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.8939   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5141    0.7256    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.8514    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    1.3234   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4354   -0.5567    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241502532D          

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M  END
> <DATABASE_ID>
NP0190889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(CCC(=C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-19(17-57-40-37(54)36(53)34(51)29(16-46)60-40)9-12-45(56-6)20(2)31-28(63-45)15-26-24-8-7-22-13-23(47)14-30(44(22,5)25(24)10-11-43(26,31)4)61-42-39(33(50)27(48)18-58-42)62-41-38(55)35(52)32(49)21(3)59-41/h20-42,46-55H,1,7-18H2,2-6H3

> <INCHI_KEY>
AYHSMMDMZNJKHE-UHFFFAOYSA-N

> <FORMULA>
C45H74O18

> <MOLECULAR_WEIGHT>
903.069

> <EXACT_MASS>
902.487515543

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.3788759471657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[14-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylidenebutoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.3942513156666655

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.343288180708605

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866554917683665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774588796754

> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993

> <JCHEM_REFRACTIVITY>
218.58330000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[14-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylidenebutoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.841  -2.452   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.850  -3.992   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.290  -6.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.757  -5.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.859  -7.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.494  -8.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.327  -6.952   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.429  -8.203   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.104  -8.050   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.002  -9.301   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.534  -9.149   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.433 -10.400   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.965 -10.248   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.169  -7.746   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.701  -7.593   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.271  -6.495   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.905  -5.091   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.738  -6.647   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.160  -5.396   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.998  -8.536   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.529  -8.367   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.441  -9.608   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.822 -11.018   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      19.734 -12.259   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.292 -11.188   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.673 -12.598   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.379  -9.947   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.849 -10.116   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.230 -11.527   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.143 -12.768   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.524 -14.178   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.436 -15.419   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.993 -14.348   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.375 -15.758   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.081 -13.107   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.551 -13.276   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.700 -11.696   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.788 -10.456   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21   62                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   61                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   59                                                  
CONECT   25   24   26   56                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   54                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   54                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   44   53                                                  
CONECT   53   52                                                            
CONECT   54   33   28   55   56                                             
CONECT   55   54                                                            
CONECT   56   54   25   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   24   60   61                                             
CONECT   60   59                                                            
CONECT   61   59   22   62                                                  
CONECT   62   61    3   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₄O₁₈

Average Mass

903.0690 Da

Monoisotopic Mass

902.48752 Da

IUPAC Name

2-{4-[14-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylidenebutoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1(CCC(=C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C

InChI Identifier

InChI=1S/C45H74O18/c1-19(17-57-40-37(54)36(53)34(51)29(16-46)60-40)9-12-45(56-6)20(2)31-28(63-45)15-26-24-8-7-22-13-23(47)14-30(44(22,5)25(24)10-11-43(26,31)4)61-42-39(33(50)27(48)18-58-42)62-41-38(55)35(52)32(49)21(3)59-41/h20-42,46-55H,1,7-18H2,2-6H3

InChI Key

AYHSMMDMZNJKHE-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
Dracaena concinna	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
3-hydroxysteroid
Hydroxysteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
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	-0.14	ALOGPS
logP	-0.39	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.14 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	218.58 m³·mol⁻¹	ChemAxon
Polarizability	96.38 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

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 2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0190889)

MOL for NP0190889 (2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0190889 (2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0190889 (2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0190889 (2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0190889 (2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0190889 (2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0190889 (2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0190889 (2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0190889 (2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0190889 (2-{[4,5-dihydroxy-2-({16-hydroxy-6-methoxy-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-14-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)