NP-MRD: Showing NP-Card for (-)-Glomeratose E (NP0082333)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 03:22:21 UTC

Updated at

2022-04-29 03:22:21 UTC

NP-MRD ID

NP0082333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Glomeratose E

Description

(1R,3S,5R,6R,7S,10E,11E,15R,16R,17S,18R)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]Nonadecane-9,12-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (-)-Glomeratose E is found in Polygala glomerata . Based on a literature review very few articles have been published on (1R,3S,5R,6R,7S,10E,11E,15R,16R,17S,18R)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]Nonadecane-9,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205222D          

 53 57  0  0  1  0            999 V2000
    3.1189    2.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.5733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3096    1.1959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8051    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.4781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9112    1.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    1.8356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2731    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    4.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    4.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    6.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    6.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    5.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    7.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    7.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    7.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    6.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    3.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    5.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    5.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    5.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    6.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    6.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    2.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    2.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    1.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3334    0.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4044    0.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4535   -0.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -0.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585    1.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    0.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6288    0.9922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4431    1.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585   -0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  2  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  6  0  0  0
 41 44  1  1  0  0  0
 40 45  1  1  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  6  0  0  0
 47 50  1  1  0  0  0
 50 51  1  0  0  0  0
  3 52  1  6  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
    3.8695   -2.0873    4.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -2.9352    3.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -2.5684    2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -1.3938    2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -0.9973    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    0.2516    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.3654   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.7689   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -1.8635   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -0.7866   -2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -0.0894   -2.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -0.6197   -2.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3286    0.3575   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064   -0.3355   -1.1828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7113   -1.1495   -0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -0.7063    1.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9469   -1.8689    1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878   -2.4190    1.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    0.2957    1.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    0.8697    2.4982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5554    2.3662    2.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053    2.6052    2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    0.6808    2.6919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4568   -0.0358    3.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    0.0278    1.3918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1567    0.8884    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.9073    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    3.0869   -0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    1.6959   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    2.7485   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    2.7475   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    3.5645    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    3.6414    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145    4.4497    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335    5.2551    2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    2.8461   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175    2.8891   -0.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    2.0135   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    1.2722   -2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    0.4157   -3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    1.9786   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495   -1.0965   -2.1876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2112   -1.7529   -1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -2.0591   -3.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1989   -2.5845   -3.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.3285   -3.6368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5916   -0.4581   -4.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -1.8050   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -2.9838   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -3.7811   -1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -3.4365   -2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -3.3677    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -4.5634    1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -1.9713    4.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -1.0520    4.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -2.4746    5.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.8006    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    1.0469    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488   -0.2618   -3.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    1.0076   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -1.4024   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782    0.4005   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964   -2.6705    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -1.6057    3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763   -1.7184    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728    0.4288    3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966    2.8556    3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    2.7678    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339    3.5274    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.6636    2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -0.5396    3.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -0.7303    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    3.7601   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    4.1670    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    4.5782    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    5.9699    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121    5.7963    2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    3.4857   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    1.0010   -4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485   -0.3468   -3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -0.0337   -2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    1.3539   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5945   -0.3388   -2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948   -1.3713   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -2.8358   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516   -3.5159   -3.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845   -2.1104   -3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211   -0.9453   -5.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -1.5557   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.3906   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -4.1039   -3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -3.5866   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -4.8263    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 14 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  5 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  2  0
 52 53  1  0
 52  3  1  0
 29  7  1  0
 41 31  1  0
 46 12  1  0
 25 16  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  6 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  1
 14 62  1  1
 17 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  1
 21 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  1
 24 71  1  0
 25 72  1  1
 30 73  1  0
 32 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 37 78  1  0
 40 79  1  0
 40 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  6
 43 84  1  0
 44 85  1  1
 45 86  1  0
 46 87  1  6
 47 88  1  0
 48 89  1  0
 51 90  1  0
 51 91  1  0
 51 92  1  0
 53 93  1  0
M  END


  Mrv1652304292205222D          

 53 57  0  0  1  0            999 V2000
    3.1189    2.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.5733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3096    1.1959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8051    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.4781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9112    1.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    1.8356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2731    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    4.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    4.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    6.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    6.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    5.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    7.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    7.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    7.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    6.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    3.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    5.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    5.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    5.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    6.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    6.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    2.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    2.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    1.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3334    0.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4044    0.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4535   -0.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -0.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585    1.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    0.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6288    0.9922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4431    1.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585   -0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  2  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  6  0  0  0
 41 44  1  1  0  0  0
 40 45  1  1  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  6  0  0  0
 47 50  1  1  0  0  0
 50 51  1  0  0  0  0
  3 52  1  6  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=C2C(=O)OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)\C2=C\C2=CC(OC)=C(O)C(OC)=C2)[C@H](O)[C@@H](O)[C@H]3O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O19/c1-45-18-7-14(8-19(46-2)24(18)37)5-16-17(6-15-9-20(47-3)25(38)21(10-15)48-4)32(44)51-30-27(40)22(11-35)52-34(30,13-36)53-33-29(42)28(41)26(39)23(50-33)12-49-31(16)43/h5-10,22-23,26-30,33,35-42H,11-13H2,1-4H3/b16-5+,17-6+/t22-,23-,26+,27-,28+,29-,30+,33-,34+/m1/s1

> <INCHI_KEY>
FQIHRGVSSREZOH-DMOKZPAASA-N

> <FORMULA>
C34H40O19

> <MOLECULAR_WEIGHT>
752.675

> <EXACT_MASS>
752.216379068

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.90838482365785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,6R,7S,10E,11E,15R,16R,17S,18R)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0^{3,7}]nonadecane-9,12-dione

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.2606314876666671

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.521683043662591

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.92017840173648

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532577990933

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
175.4341000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6R,7S,10E,11E,15R,16R,17S,18R)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0^{3,7}]nonadecane-9,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       5.822   4.470   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.681   2.937   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.311   2.232   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.369   0.827   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.040   0.892   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.701   2.395   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.368   3.426   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.510   4.960   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.909   5.604   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.050   7.138   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.792   8.027   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.449   7.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.034   8.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.853   9.920   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.438  10.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.258  12.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.492  12.979   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.907  12.370   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.087  10.841   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.141  13.291   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.960  14.821   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.312  14.508   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.157  12.666   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.391  11.745   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.706   6.893   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.235   7.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.844   8.488   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.923   9.722   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.531  11.137   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.060  11.318   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.981  10.084   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.373   8.669   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.511  10.264   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.432   9.030   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.669  12.733   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.610  12.371   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.218  13.786   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.565   5.359   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.166   4.715   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.714   2.271   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.622   0.734   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.755   0.044   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.847  -1.493   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.908  -0.115   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.163   2.794   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.762   0.637   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.080   0.477   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.774   1.852   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.294   2.099   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.784  -0.892   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.323  -0.967   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.080   0.710   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.283  -0.252   0.000  0.00  0.00           O+0
CONECT    1    2   38                                                       
CONECT    2    1    3   48                                                  
CONECT    3    2    4   46   52                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25   12   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30                                                            
CONECT   36   29   37                                                       
CONECT   37   36                                                            
CONECT   38   25    1   39                                                  
CONECT   39   38                                                            
CONECT   40    7   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41    5   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46    3   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47    2   49                                                  
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50                                                            
CONECT   52    3   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀O₁₉

Average Mass

752.6750 Da

Monoisotopic Mass

752.21638 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=C2C(=O)OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)\C2=C\C2=CC(OC)=C(O)C(OC)=C2)[C@H](O)[C@@H](O)[C@H]3O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C34H40O19/c1-45-18-7-14(8-19(46-2)24(18)37)5-16-17(6-15-9-20(47-3)25(38)21(10-15)48-4)32(44)51-30-27(40)22(11-35)52-34(30,13-36)53-33-29(42)28(41)26(39)23(50-33)12-49-31(16)43/h5-10,22-23,26-30,33,35-42H,11-13H2,1-4H3/b16-5+,17-6+/t22-,23-,26+,27-,28+,29-,30+,33-,34+/m1/s1

InChI Key

FQIHRGVSSREZOH-DMOKZPAASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Polygala glomerata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Glycosyl compound
Disaccharide
C-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Ketal
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.63	ALOGPS
logP	-0.26	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	175.43 m³·mol⁻¹	ChemAxon
Polarizability	71.91 Å³	ChemAxon
Number of Rings	5	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

162934039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Glomeratose E (NP0082333)

MOL for NP0082333 ((-)-Glomeratose E)

3D MOL for NP0082333 ((-)-Glomeratose E)

3D SDF for NP0082333 ((-)-Glomeratose E)

3D-SDF for NP0082333 ((-)-Glomeratose E)

PDB for NP0082333 ((-)-Glomeratose E)

3D PDB for NP0082333 ((-)-Glomeratose E)

SMILES for NP0082333 ((-)-Glomeratose E)

INCHI for NP0082333 ((-)-Glomeratose E)

Structure for NP0082333 ((-)-Glomeratose E)

3D Structure for NP0082333 ((-)-Glomeratose E)