NP-MRD: Showing NP-Card for 4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one (NP0151931)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 08:19:35 UTC

Updated at

2022-09-02 08:19:35 UTC

NP-MRD ID

NP0151931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

Description

4,5,9,9,13,20,20-Heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosan-23-one 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. 4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one is found in Gomphrena macrocephala. 4,5,9,9,13,20,20-Heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosan-23-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121516562D          

 44 50  0  0  0  0            999 V2000
    1.1935   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4431   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2681   -1.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791   -1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181   -1.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6762   -3.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262   -3.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.8311    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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 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
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
   -7.6827   -0.2464   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8923    1.0407   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3367    2.0018   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1380    1.6667    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    0.8591    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    0.5152    1.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4671   -0.1432    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -1.4114    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -1.2679    0.5860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1115   -2.5840   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.1526    0.8046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9208   -2.5360    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.3781    2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.2922    2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    0.2990    1.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5324    0.6618    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.1957    2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    2.0694    1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    0.7528   -0.0350 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1136   -0.3852   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -0.1564   -0.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8474   -0.2867   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119   -0.3408   -1.8464 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6839    0.3036   -3.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852    0.1766   -3.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720    0.3646   -0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7734    1.7358   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725   -0.2641    0.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4095    0.7556    1.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595   -1.0443    0.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9850   -1.4970    1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550    1.1001   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.6690   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -0.3667   -0.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3874   -1.6218   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.3924   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3820   -0.5186   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.4138   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -0.1902   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2194    1.1289    0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    1.7197    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    2.9309    0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -0.2215   -0.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4457    0.7044   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8719   -0.6945   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1787   -1.0117   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6977    0.0084   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4709    3.0352   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3750    1.7048   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6471    2.0816   -3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2587    1.6956    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8042    2.7063    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1592   -0.0479    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6431    1.4998    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -0.4286    2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.5202    2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085   -1.7804    2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745   -2.1624    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -2.6535   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -3.4119    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -2.7446   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -3.2999    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -2.8693    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -2.6174    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -0.8666    2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.6453    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -1.1911    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.4961    3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    1.2954    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -0.1039    3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.2195    2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -1.2357    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.4257    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.9983    2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    2.7553    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    1.5902    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    0.9366   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188   -1.3883   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040   -0.2846   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    1.3700   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066    1.0006   -2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    0.1549   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734    2.1901   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -0.9245    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846    0.5557    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452   -1.9619   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2661   -0.8551    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    2.2170   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    0.7028   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    1.5121   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    0.1237   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -2.3255   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -2.1155    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.5572   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    0.7069   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -1.3771   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.3688   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    0.4484   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   -1.3070   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585   -1.1654   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025    1.6178   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.2501   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 34  1  0
 34 35  1  6
 34 33  1  0
 33 32  1  0
 32 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 16  1  0
 16 17  1  0
 16 18  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 11  1  0
 11 12  1  1
 39 40  1  1
 40 41  1  0
 41 42  2  0
 39 43  1  0
 43 44  1  0
 44  2  1  0
  6 41  1  6
 43  6  1  0
 11  9  1  0
 11 36  1  0
 15 34  1  0
 30 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 38 98  1  0
 38 99  1  0
 37 96  1  0
 37 97  1  0
 36 95  1  1
 35 92  1  0
 35 93  1  0
 35 94  1  0
 33 90  1  0
 33 91  1  0
 32 88  1  0
 32 89  1  0
 19 76  1  1
 21 77  1  1
 23 78  1  6
 24 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  6
 27 83  1  0
 28 84  1  1
 29 85  1  0
 30 86  1  6
 31 87  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 15 69  1  6
 14 67  1  0
 14 68  1  0
 13 65  1  0
 13 66  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 43100  1  1
 44101  1  0
 44102  1  0
M  END


  Mrv0541 04121516562D          

 44 50  0  0  0  0            999 V2000
    1.1935   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4431   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2681   -1.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791   -1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181   -1.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6762   -3.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262   -3.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.8311    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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 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
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)(OC2=O)C3C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O8/c1-30(2)14-16-35-17-15-34(7)33(6)12-8-21-31(3,4)24(43-28-27(40)26(39)25(38)20(19-37)42-28)10-11-32(21,5)22(33)9-13-36(34,23(35)18-30)44-29(35)41/h20-28,37-40H,8-19H2,1-7H3

> <INCHI_KEY>
DCVPYSIPXWPILQ-UHFFFAOYSA-N

> <FORMULA>
C36H58O8

> <MOLECULAR_WEIGHT>
618.852

> <EXACT_MASS>
618.413168828

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.08511093654063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.812702358666666

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200085196950855

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210548846003698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
163.14669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

> <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       2.228  -3.426   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.263  -2.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.206  -3.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.960  -1.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.021   0.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.383   0.791   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.265   2.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.860   2.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.509   0.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.353   1.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.066   0.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.229   2.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.839   1.926   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.379   1.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.146   0.588   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.686   0.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.422   2.102   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.134   1.108   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.453  -0.751   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.681  -2.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.141  -2.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.373  -0.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.601  -2.076   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.833  -0.741   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.073  -2.093   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.516  -2.098   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.613  -0.786   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.043  -1.846   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.885  -0.746   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.421  -1.223   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.686  -0.030   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.626  -1.569   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.993  -0.754   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.761  -2.089   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.301  -2.092   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.068  -3.428   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.608  -3.431   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.381  -2.099   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.295  -4.760   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.062  -6.095   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.755  -4.757   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.982  -6.089   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.988  -3.421   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.448  -3.418   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   32                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29   31                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   24                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   11   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    9   28   31                                             
CONECT   28   27   29                                                       
CONECT   29   28    6   30                                                  
CONECT   30   29                                                            
CONECT   31   27    6   32                                                  
CONECT   32   31    2                                                       
CONECT   33   19   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₈

Average Mass

618.8520 Da

Monoisotopic Mass

618.41317 Da

IUPAC Name

4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

Traditional Name

4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

CAS Registry Number

Not Available

SMILES

CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)(OC2=O)C3C1

InChI Identifier

InChI=1S/C36H58O8/c1-30(2)14-16-35-17-15-34(7)33(6)12-8-21-31(3,4)24(43-28-27(40)26(39)25(38)20(19-37)42-28)10-11-32(21,5)22(33)9-13-36(34,23(35)18-30)44-29(35)41/h20-28,37-40H,8-19H2,1-7H3

InChI Key

DCVPYSIPXWPILQ-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
Gomphrena macrocephala	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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Caprolactone
Oxepane
Gamma butyrolactone
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Primary 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	4.67	ALOGPS
logP	4.81	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	163.15 m³·mol⁻¹	ChemAxon
Polarizability	71.09 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

85174663

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one (NP0151931)

MOL for NP0151931 (4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one)

3D MOL for NP0151931 (4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one)

3D SDF for NP0151931 (4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one)

3D-SDF for NP0151931 (4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one)

PDB for NP0151931 (4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one)

3D PDB for NP0151931 (4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one)

SMILES for NP0151931 (4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one)

INCHI for NP0151931 (4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one)

Structure for NP0151931 (4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one)

3D Structure for NP0151931 (4,5,9,9,13,20,20-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one)