NP-MRD: Showing NP-Card for 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0219643)

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Record Information

Version

1.0

Created at

2022-09-05 20:42:30 UTC

Updated at

2022-09-05 20:42:30 UTC

NP-MRD ID

NP0219643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[(2-{[4,5-Dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-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-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Scopolia japonica and Maianthemum atropurpureum. 2-[(2-{[4,5-Dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121514042D          

 63 71  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2754   -3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990   -3.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5523   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3759   -4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7462   -3.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820   -4.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6353   -5.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4589   -5.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8292   -4.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6528   -4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0231   -4.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5698   -3.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1062   -5.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9298   -5.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7359   -6.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1892   -6.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9123   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5420   -7.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9953   -7.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8189   -7.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2722   -8.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0958   -8.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4661   -7.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9019   -9.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3553   -9.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0783   -9.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7081   -9.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6250   -8.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8014   -8.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3584   -5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881   -5.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051   -4.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  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
 14 15  2  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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 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
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 49 58  1  0  0  0  0
 58 59  1  0  0  0  0
 36 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 31 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

     RDKit          3D

135143  0  0  0  0  0  0  0  0999 V2000
   14.5299    0.1115    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1364    0.5949    1.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3376   -0.5915    1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3030   -0.9113    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4754    0.3236    0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1905    1.4339    0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512    1.2376    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    0.4920    1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    1.2239    1.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2074    0.6573    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    1.1696    0.6765 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9273    0.6840    0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1334    1.1917    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.4675    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    0.1380    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.5949    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.0600   -0.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1286    0.2773    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -0.3669   -0.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7878   -1.2042    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442   -1.2997    0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5351   -2.6617    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -2.7888    2.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -1.2160   -0.6601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1205   -0.6490   -0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2086   -1.4318   -0.6525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0194   -0.9332   -1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1052   -1.7429   -1.8985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9456   -2.3372   -3.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0192   -3.1639   -3.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2503   -2.9008   -0.9716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5231   -4.0218   -1.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0427   -2.5455    0.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2534   -2.1658    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0986   -1.3860    0.5637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8823   -0.2121    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6749    0.5824    1.6652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1573    1.8191    1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9934    2.7963    0.9783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0576    2.8972   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5061    1.7115   -1.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3614    2.8403    1.5665 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1749    3.5621    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9370    1.4715    1.8427 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2941    0.7979    0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8676    0.6966    2.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4486    1.5080    3.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -0.4823   -1.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2339   -1.2958   -2.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    0.5141   -0.9331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7465    1.4169   -1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047    1.3989   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    1.2192   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    0.4101   -0.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1141   -0.9224   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    1.1933   -0.5266 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9558    1.4400   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    1.4861   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0162    0.6743   -0.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8264   -0.7686   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4433    1.0352   -0.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4354   -0.0670   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0863   -0.0611   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678   -0.2556    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3934   -0.6831    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1201    0.9225    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329    1.3734    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9957   -1.4691    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8129   -0.3734    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7281   -1.3066   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139   -1.6884    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0446    2.2350    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8881    0.6601   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974    2.2615    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618   -0.4291    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    1.0769    2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    2.2798    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995   -0.4208    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    0.9359    2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121514042D          

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M  END
> <DATABASE_ID>
NP0219643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h5,19-20,22-42,46-55H,6-18H2,1-4H3

> <INCHI_KEY>
IATOWVQMFQIWJG-UHFFFAOYSA-N

> <FORMULA>
C45H72O18

> <MOLECULAR_WEIGHT>
901.053

> <EXACT_MASS>
900.471865478

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
97.23676525321834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.38520148299999923

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.351767059514412

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.872713436292422

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981378059819141

> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993

> <JCHEM_REFRACTIVITY>
217.50580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      26.647  -6.742   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      28.185  -6.652   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      29.031  -7.939   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.568  -7.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      31.260  -6.473   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.340  -9.315   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      29.186 -10.602   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      30.723 -10.512   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      31.415  -9.136   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      32.952  -9.047   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.643  -7.671   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      32.797  -6.384   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      33.798 -10.333   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      35.336 -10.244   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      33.107 -11.710   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      33.953 -12.996   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      31.570 -11.799   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      30.878 -13.175   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      31.725 -14.462   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      33.262 -14.372   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      34.108 -15.659   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.646 -15.570   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      36.337 -14.193   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      33.417 -17.035   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      34.263 -18.322   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      31.880 -17.125   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      31.188 -18.501   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      31.033 -15.838   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      29.496 -15.928   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      26.802  -9.405   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      26.111 -10.781   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      25.956  -8.118   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   28                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   11   26   27                                             
CONECT   26   25                                                            
CONECT   27   25    9   28                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28                                                            
CONECT   30   17   31                                                       
CONECT   31   30   32   62                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   60                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   49   59                                                  
CONECT   59   58                                                            
CONECT   60   36   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   31   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₂O₁₈

Average Mass

901.0530 Da

Monoisotopic Mass

900.47187 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h5,19-20,22-42,46-55H,6-18H2,1-4H3

InChI Key

IATOWVQMFQIWJG-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
Scopolia japonica	LOTUS Database	35616633
Smilacina atropurpurea	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
Triterpenoid
Spirostane skeleton
Oligosaccharide
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen 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	0.27	ALOGPS
logP	-0.39	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3	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	9	ChemAxon
Refractivity	217.51 m³·mol⁻¹	ChemAxon
Polarizability	97.24 Å³	ChemAxon
Number of Rings	9	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

73025438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0219643)

MOL for NP0219643 (2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0219643 (2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0219643 (2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0219643 (2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0219643 (2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0219643 (2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0219643 (2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0219643 (2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0219643 (2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0219643 (2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)