NP-MRD: Showing NP-Card for 2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0296648)

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Record Information

Version

2.0

Created at

2022-09-10 06:21:25 UTC

Updated at

2022-09-10 06:21:25 UTC

NP-MRD ID

NP0296648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[4-(6,16-Dihydroxy-7,9,13-trimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-18-en-6-yl)-2-methylbutoxy]-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-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Allium cepa. 2-[4-(6,16-Dihydroxy-7,9,13-trimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-18-en-6-yl)-2-methylbutoxy]-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


  Mrv1533004201502372D          

 53 59  0  0  0  0            999 V2000
    1.7004   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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 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
   11.2346   -5.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7233   -5.7208    0.0000 O   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
    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
    2.4079   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    3.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    2.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    1.1613    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
  5  7  1  0  0  0  0
  7  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 11 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
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

117123  0  0  0  0  0  0  0  0999 V2000
    9.0249    0.5527    3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    1.5843    2.0584 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6519    1.1663    1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596    0.2355    0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0974    0.2054   -0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486   -1.0254   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -1.0390   -1.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0916   -0.7754   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    0.1608   -1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    0.1310   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.9568   -0.1983 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4124   -2.1990   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -0.8149    1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.0146    0.9733 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1782    0.0270    2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.3149    1.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2781   -0.3640    1.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0553   -1.5248    2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -2.2551    2.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -2.0758    2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284   -2.9479    2.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650   -3.3982    1.2986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3009   -3.8796    0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8280   -2.1271    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.1991    0.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4025    0.0237    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586    0.3219   -1.3265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7987    1.4117   -1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    2.6347   -1.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5227    3.7437   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    3.5356    0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6930    2.5536   -0.7291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2310    3.8295   -0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6221    1.6913   -1.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8215    1.5827   -0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9812    0.3556   -1.7790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0723    0.0876   -3.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -1.0102    1.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9385    0.2657    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -0.9141    0.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1152   -0.1107   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.4221   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    0.1162   -0.2769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2211    1.4678   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.8025   -0.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5373   -0.9552   -1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4318   -2.3632   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3824    0.4936   -0.3892 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8893   -0.7485   -0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    1.1269    0.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3664    1.7409   -0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.2000    1.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7313    2.5452    2.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2944   -0.3791    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205    2.4278    2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601   -0.7565    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685   -1.8334   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8962   -1.5067   -3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -0.8204   -4.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    0.2569   -3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.4103   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    1.0349   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    1.1415   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    0.1039    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -2.8095    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    1.0206    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511   -0.9481    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    0.7816    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    1.4310    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    0.3460    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.1396    3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -2.2733    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -3.0557    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016   -3.8548    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -2.3344    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0975   -4.0979    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4355   -2.3832   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -1.6171    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0651    4.7090   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4662    2.0690    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8831    3.7568    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8633    2.1992   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6161   -0.3929   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9899   -0.2615   -3.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52116  1  6
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 50114  1  1
 51115  1  0
 48112  1  6
 49113  1  0
M  END


  Mrv1533004201502372D          

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M  END
> <DATABASE_ID>
NP0296648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O14/c1-17(16-49-35-33(46)31(44)29(42)19(3)50-35)8-11-39(48)18(2)28-25(53-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)52-36-34(47)32(45)30(43)26(15-40)51-36/h6,17-19,21-36,40-48H,7-16H2,1-5H3

> <INCHI_KEY>
VBXHRHABBLLODX-UHFFFAOYSA-N

> <FORMULA>
C39H64O14

> <MOLECULAR_WEIGHT>
756.927

> <EXACT_MASS>
756.429606741

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
82.16789764945862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.0327645160000018

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.084752591088398

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.576876654686158

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083545441054

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999994

> <JCHEM_REFRACTIVITY>
188.53080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       3.174  -2.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.503  -1.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.841  -2.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.850  -3.992   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.290  -6.006   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+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  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.998  -8.536   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.529  -8.367   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.441  -9.608   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.971  -9.438   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.884 -10.679   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.822 -11.018   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.734 -12.259   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.292 -11.188   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.673 -12.598   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.379  -9.947   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.849 -10.116   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.495  -0.150   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.157   0.613   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.148   2.153   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.810   2.915   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.801   4.455   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.463   5.218   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.131   5.233   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.122   6.773   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.469   4.470   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.798   5.248   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.477   2.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.815   2.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   40                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   14   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   11   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   10   38   39                                             
CONECT   38   37                                                            
CONECT   39   37    8   40                                                  
CONECT   40   39    5   41                                                  
CONECT   41   40                                                            
CONECT   42    2   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                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₄

Average Mass

756.9270 Da

Monoisotopic Mass

756.42961 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H64O14/c1-17(16-49-35-33(46)31(44)29(42)19(3)50-35)8-11-39(48)18(2)28-25(53-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)52-36-34(47)32(45)30(43)26(15-40)51-36/h6,17-19,21-36,40-48H,7-16H2,1-5H3

InChI Key

VBXHRHABBLLODX-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
Allium cepa	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
Diterpene glycoside
Furostane-skeleton
22-hydroxysteroid
Diterpenoid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Hydroxysteroid
Terpene glycoside
Delta-5-steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Hemiacetal
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
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	0.47	ALOGPS
logP	-0.033	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	188.53 m³·mol⁻¹	ChemAxon
Polarizability	82.17 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72818898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0296648)

MOL for NP0296648 (2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0296648 (2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0296648 (2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0296648 (2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0296648 (2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0296648 (2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0296648 (2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0296648 (2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0296648 (2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0296648 (2-[(6,16-dihydroxy-7,9,13-trimethyl-6-{3-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butyl}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)