NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate (NP0182583)

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Record Information

Version

2.0

Created at

2022-09-03 21:18:49 UTC

Updated at

2022-09-03 21:18:49 UTC

NP-MRD ID

NP0182583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate

Description

4,5-Dihydroxy-2-({17-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate is found in Betula ermanii. 4,5-Dihydroxy-2-({17-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505242D          

 48 53  0  0  0  0            999 V2000
    9.9799    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  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
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 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
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 21 46  1  0  0  0  0
 16 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
    7.0672    3.0066    2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996    1.5740    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107    0.7611    2.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.0781    0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745   -0.2810    0.3310 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6663   -0.5024   -0.6720 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4071   -0.5290   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.4468   -0.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0733    1.4407    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    1.4456    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    0.0559    0.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7567   -0.6351    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.5300   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9228   -2.0000   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -2.1539   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -1.3217    0.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9643   -2.1972    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.0298    0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0178    0.6970    2.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5769    2.0208    2.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    0.9524    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -0.2215    1.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5279    0.0294    0.7184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4324    1.1293    1.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9003    2.5322    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426    0.9017    2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5697    0.5344    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4695    0.3313    0.5272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7322    0.8193   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9441    0.0129    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5358    0.7013   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770    2.1572    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4412    1.1122    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    0.0282   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -0.6995   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -1.1822    0.5195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2810   -2.5127    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.1000   -1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.2867   -2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    0.9754   -2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -1.6326   -1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -1.1910   -2.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3989   -2.2326   -3.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408   -1.6058   -4.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917   -0.5766   -1.7090 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2738    0.8072   -1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058   -0.7842   -0.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1399   -0.2339    0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    3.2448    3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9347    3.6840    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1001    3.0785    2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177   -0.8448    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.3541   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    1.0169   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    1.3345    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895    2.5090    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    2.1033    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    1.9631    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -1.6283    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.6334    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328   -0.0462    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.1131   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.3887   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -2.6159    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.8983   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -3.2515   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -1.7689    2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -2.6963    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -3.0954    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.6227    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    0.2017    3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    2.5689    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    1.2969    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.7011    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052   -0.8211    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591   -0.9059    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864    2.7924    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    2.8809    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258    3.1947    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.0901    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    1.8150    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351   -0.4407    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883    1.3417    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860   -0.7524    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5883   -0.8836    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4800   -0.3760   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6337    0.5691    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3863    1.6735   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0668   -0.1265   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.5695   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -2.7345    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -2.4903    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -3.3416    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -0.8828   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -2.1508   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.4869   -3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.8808   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    1.9825   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    0.8119   -2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -0.3608   -2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -2.4844   -4.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 89  1  0
 31 90  1  0
 32 91  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 40104  1  0
M  END


  Mrv1533004201505242D          

 48 53  0  0  0  0            999 V2000
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    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  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
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 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
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 21 46  1  0  0  0  0
 16 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C(O)C(CO)OC1OC1CCC2(C)C(CCC3(C)C2C(O)CC2C(CCC32C)C2(C)CCC(O2)C(C)(C)O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H64O10/c1-20(40)45-30-29(43)28(42)24(19-39)46-32(30)47-26-12-14-35(6)25(33(26,2)3)11-16-37(8)31(35)23(41)18-22-21(10-15-36(22,37)7)38(9)17-13-27(48-38)34(4,5)44/h21-32,39,41-44H,10-19H2,1-9H3

> <INCHI_KEY>
VYHGOPCUTZUFCP-UHFFFAOYSA-N

> <FORMULA>
C38H64O10

> <MOLECULAR_WEIGHT>
680.92

> <EXACT_MASS>
680.449948261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
76.29522855369689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-({17-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.223492331333334

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.853763162663117

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685592410760709

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2844557115408547

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
177.6382

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-({17-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate

> <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      18.629   3.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.106   2.125   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.099   0.948   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.497  -3.939   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.981  -4.210   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.509   2.583   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.874   2.670   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.286  -2.293   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.868  -0.413   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.490  -1.139   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.219  -2.655   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.306  -2.866   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.286  -3.766   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.354  -4.876   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.176  -4.833   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.397  -2.698   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   46                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   26                                             
CONECT   20   19                                                            
CONECT   21   19   22   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   34                                             
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   24   30   35                                             
CONECT   35   34                                                            
CONECT   36   31   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   21   16   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-({17-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetic acid	Generator
4,5-Dihydroxy-2-({17-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₄O₁₀

Average Mass

680.9200 Da

Monoisotopic Mass

680.44995 Da

IUPAC Name

4,5-dihydroxy-2-({17-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate

Traditional Name

4,5-dihydroxy-2-({17-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C(O)C(CO)OC1OC1CCC2(C)C(CCC3(C)C2C(O)CC2C(CCC32C)C2(C)CCC(O2)C(C)(C)O)C1(C)C

InChI Identifier

InChI=1S/C38H64O10/c1-20(40)45-30-29(43)28(42)24(19-39)46-32(30)47-26-12-14-35(6)25(33(26,2)3)11-16-37(8)31(35)23(41)18-22-21(10-15-36(22,37)7)38(9)17-13-27(48-38)34(4,5)44/h21-32,39,41-44H,10-19H2,1-9H3

InChI Key

VYHGOPCUTZUFCP-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
Betula ermanii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroidal glycoside
Hydroxysteroid
11-hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.74	ALOGPS
logP	3.22	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	177.64 m³·mol⁻¹	ChemAxon
Polarizability	76.3 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

73017685

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate (NP0182583)

MOL for NP0182583 (4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate)

3D MOL for NP0182583 (4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate)

3D SDF for NP0182583 (4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate)

3D-SDF for NP0182583 (4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate)

PDB for NP0182583 (4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate)

3D PDB for NP0182583 (4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate)

SMILES for NP0182583 (4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate)

INCHI for NP0182583 (4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate)

Structure for NP0182583 (4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate)

3D Structure for NP0182583 (4,5-dihydroxy-2-({10-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl}oxy)-6-(hydroxymethyl)oxan-3-yl acetate)