NP-MRD: Showing NP-Card for 4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate (NP0164557)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 23:27:37 UTC

Updated at

2022-09-02 23:27:37 UTC

NP-MRD ID

NP0164557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate

Description

3-(Acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-4-yl acetate 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. 4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate is found in Dracaena cambodiana. 3-(Acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514442D          

 68 76  0  0  0  0            999 V2000
    7.0959    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   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
    6.5135   -1.4745    0.0000 O   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
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -3.2858    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
   13.8221   -2.9224    0.0000 O   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
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -7.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   -8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -8.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -9.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895   -9.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956  -10.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -7.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -8.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -8.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   -8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -6.0631    0.0000 O   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
    4.6537   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    1.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 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
 20 21  2  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
 21 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 18 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 17 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 15 60  1  0  0  0  0
 60 61  1  0  0  0  0
  9 61  1  0  0  0  0
 61 62  1  0  0  0  0
  4 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
  2 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

140148  0  0  0  0  0  0  0  0999 V2000
    6.5105    3.5041   -3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    2.7844   -2.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    2.2855   -3.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    1.1896   -2.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    1.5172   -1.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3532    1.9158   -1.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    0.6768   -1.5788 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2353    0.7826   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.2239   -0.0753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8284   -1.0823   -0.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3489   -1.9752   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -3.2896   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -3.7926    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -5.1011    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -6.0102    1.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6543   -7.0354    0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -5.3799    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -3.9250    1.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3499   -3.4017    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -3.1675    1.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2305   -4.4364    0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -4.3470    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2996   -3.6573    0.0165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2741   -2.8397    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976   -2.7177   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9971   -1.8021   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719   -2.1503    0.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9126   -0.9912    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344    0.1468    0.7494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3847    0.8992    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092    2.0858    0.6796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4170    2.0074   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877    3.0106    0.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4039    3.4669   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659    4.7849   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4880    5.2222   -2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223    5.6728   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809    2.2366    0.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6752    2.9285    0.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7853    3.2475    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9391    3.9696    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7788    2.9111    2.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914    0.9468    0.0517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0873    1.3458   -1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -3.1435    1.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6168   -3.4469    2.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -1.6896    1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2157   -1.0358    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -0.9211    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.2009    0.6663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3384    1.4690    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.1001   -0.3820 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5952    0.2899   -0.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2521    0.3629    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    2.5686   -0.6751 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1252    3.8193   -1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561    2.3932   -1.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9854    3.0446   -0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    2.0922   -0.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1555    2.2982   -0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0404    1.3061   -0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6415    0.6064   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794    0.2451    0.2913 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5392   -0.5421    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    0.7321    1.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5501    0.8635    2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0609    2.0609    1.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7707    3.1302    1.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694    3.8687   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151    3.7975   -4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    3.0543   -3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    1.9058   -4.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    0.2390   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.2961   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    1.8676   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    0.9517    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -0.7360   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.3276   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -1.5705   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -3.8341   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -4.8927    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -5.5664    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -6.5657    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -7.8011    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -5.5140   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -6.0385    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -3.9596    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -3.2578    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522   -3.7925    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9129   -5.3878    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7423   -4.3670   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4707   -3.0017    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266   -3.3720   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9564   -1.9340   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402   -1.9606    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429   -0.3361    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    2.6157    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    1.0227   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    2.3583   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301    2.7253   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    3.8376    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805    4.3231   -3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    5.6781   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078    5.9364   -2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909    1.9974    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7727    3.9582    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2928    3.5159   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6471    5.0080    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674    0.3858    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260    1.3073   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -3.2185    2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.5256    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -2.9132    3.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -1.3439    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -1.4327    3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    0.0559    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -1.8533    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -0.5614    2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    1.7947    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    2.3384    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    1.3689    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -1.2251   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -0.5007   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    0.3696    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052    1.1855    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -0.5826    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    2.6496    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    4.3545   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170    1.2849   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996    1.0747   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    1.7468   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887    0.8279   -2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7113    0.9049   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6520   -0.4927   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406   -0.4822   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3750   -0.0515    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.0282    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768    0.6917    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    2.0227    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5152    2.8415    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
 54 53  1  0
 53 52  1  0
 52  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  1  0
 18 45  1  0
 45 46  1  1
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  1
  7  6  1  0
  5  6  1  6
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 57 55  1  0
 55 56  1  0
  5 53  1  0
 55  5  1  0
 50 52  1  0
 67 59  1  0
 50  9  1  0
 47 10  1  0
 45 13  1  0
 27 20  1  0
 43 29  1  0
 54124  1  0
 54125  1  0
 54126  1  0
 53123  1  6
 52122  1  6
  7 73  1  6
  8 74  1  0
  8 75  1  0
  9 76  1  1
 10 77  1  6
 11 78  1  0
 11 79  1  0
 12 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  1
 16 84  1  0
 17 85  1  0
 17 86  1  0
 18 87  1  1
 20 88  1  1
 22 89  1  0
 22 90  1  0
 23 91  1  6
 24 92  1  0
 25 93  1  6
 26 94  1  0
 27 95  1  1
 29 96  1  1
 31 97  1  1
 32 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  1
 36102  1  0
 36103  1  0
 36104  1  0
 38105  1  1
 41106  1  0
 41107  1  0
 41108  1  0
 43109  1  6
 44110  1  0
 46111  1  0
 46112  1  0
 46113  1  0
 47114  1  1
 48115  1  0
 48116  1  0
 49117  1  0
 49118  1  0
 51119  1  0
 51120  1  0
 51121  1  0
  3 71  1  0
  3 72  1  0
  1 69  1  0
  1 70  1  0
 57129  1  6
 59130  1  6
 61131  1  1
 62132  1  0
 62133  1  0
 62134  1  0
 63135  1  6
 64136  1  0
 65137  1  1
 66138  1  0
 67139  1  1
 68140  1  0
 55127  1  1
 56128  1  0
M  END


  Mrv1533004171514442D          

 68 76  0  0  0  0            999 V2000
    7.0959    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   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
    6.5135   -1.4745    0.0000 O   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
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -3.2858    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
   13.8221   -2.9224    0.0000 O   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
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -7.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   -8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -8.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -9.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895   -9.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956  -10.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -7.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -8.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -8.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   -8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -6.0631    0.0000 O   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
    4.6537   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    1.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 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
 20 21  2  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
 21 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 18 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 17 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 15 60  1  0  0  0  0
 60 61  1  0  0  0  0
  9 61  1  0  0  0  0
 61 62  1  0  0  0  0
  4 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
  2 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(OC(C)=O)C(OC(C)=O)C6O)C5(C)C4CCC23C)OC11OCC(=C)C(OC2OC(C)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O20/c1-18-16-60-48(42(58)38(18)66-43-36(56)35(55)33(53)20(3)61-43)19(2)32-30(68-48)15-28-26-10-9-24-13-25(51)14-31(47(24,8)27(26)11-12-46(28,32)7)65-45-41(34(54)29(52)17-59-45)67-44-37(57)40(64-23(6)50)39(21(4)62-44)63-22(5)49/h9,19-21,25-45,51-58H,1,10-17H2,2-8H3

> <INCHI_KEY>
DRNJZLPJLMDTMX-UHFFFAOYSA-N

> <FORMULA>
C48H72O20

> <MOLECULAR_WEIGHT>
969.084

> <EXACT_MASS>
968.461694718

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
100.64254112961135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-0.11729122899999872

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.184795959286271

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74701349120125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7504752716101084

> <JCHEM_POLAR_SURFACE_AREA>
288.28

> <JCHEM_REFRACTIVITY>
230.3899000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      13.246   0.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.726  -0.120   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.183  -1.561   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.663  -1.811   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.119  -3.252   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.159  -2.752   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.344  -8.386   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.728  -9.584   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.574 -10.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.883 -12.247   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      24.729 -13.533   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      22.345 -12.336   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.654 -13.712   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.499 -11.049   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.962 -11.139   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.270 -12.515   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.117 -13.802   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.425 -15.178   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.272 -16.465   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.888 -15.267   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.197 -16.644   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.043 -17.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.580 -17.841   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.352 -19.306   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.042 -13.981   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.504 -14.070   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.813 -15.446   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.276 -15.536   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.659 -16.733   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.733 -12.605   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      16.887 -11.318   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.687  -0.620   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       7.167  -0.869   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       9.230   0.821   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       8.254   2.012   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      10.750   1.071   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      11.294   2.512   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   67                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   63                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   61                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   60                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   58                                                  
CONECT   18   17   19   55                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   53                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   53                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   51                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   37   52                                                  
CONECT   52   51                                                            
CONECT   53   26   21   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   18   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   17   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   15   61                                                  
CONECT   61   60    9   62                                                  
CONECT   62   61                                                            
CONECT   63    4   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65    2   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  152    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-4-yl acetic acid	Generator
3-(Acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-4-yl acetic acid	Generator

Chemical Formula

C₄₈H₇₂O₂₀

Average Mass

969.0840 Da

Monoisotopic Mass

968.46169 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(OC(C)=O)C(OC(C)=O)C6O)C5(C)C4CCC23C)OC11OCC(=C)C(OC2OC(C)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C48H72O20/c1-18-16-60-48(42(58)38(18)66-43-36(56)35(55)33(53)20(3)61-43)19(2)32-30(68-48)15-28-26-10-9-24-13-25(51)14-31(47(24,8)27(26)11-12-46(28,32)7)65-45-41(34(54)29(52)17-59-45)67-44-37(57)40(64-23(6)50)39(21(4)62-44)63-22(5)49/h9,19-21,25-45,51-58H,1,10-17H2,2-8H3

InChI Key

DRNJZLPJLMDTMX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dracaena cambodiana	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
23-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	0.98	ALOGPS
logP	-0.12	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	288.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	230.39 m³·mol⁻¹	ChemAxon
Polarizability	100.64 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate (NP0164557)

MOL for NP0164557 (4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate)

3D MOL for NP0164557 (4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate)

3D SDF for NP0164557 (4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate)

3D-SDF for NP0164557 (4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate)

PDB for NP0164557 (4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate)

3D PDB for NP0164557 (4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate)

SMILES for NP0164557 (4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate)

INCHI for NP0164557 (4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate)

Structure for NP0164557 (4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate)

3D Structure for NP0164557 (4-(acetyloxy)-6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-5-hydroxy-2-methyloxan-3-yl acetate)