NP-MRD: Showing NP-Card for 5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate (NP0317232)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 16:58:52 UTC

Updated at

2022-09-11 16:58:53 UTC

NP-MRD ID

NP0317232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate

Description

5-Hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review very few articles have been published on 5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218582D          

 48 52  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -6.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -5.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -5.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -4.4121    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 33 39  2  0  0  0  0
 28 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  2  0  0  0  0
 18 44  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -7.6681   -2.9404   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -2.0599   -2.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713   -1.5557   -1.2007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0545   -0.0554   -0.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3764    0.2288   -0.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3099    0.9400   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9413    1.4272   -2.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6666    1.1662   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1724    0.6852    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4828    1.0719    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7875    1.7997   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0747    2.4239   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6764    1.8192   -1.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    0.3665    0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3807   -0.2648    1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -0.0041   -0.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8802    1.1372   -0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    1.1706   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    2.3956   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    2.5098   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3550    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.4214    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    2.6540    0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    0.2890    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    0.2690    0.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    0.5018    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864    0.7365    3.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    0.4671    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189    1.0725    3.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    1.0725    3.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5429    0.4197    2.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259    0.4453    3.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002   -0.2003    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443   -0.8950    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245    0.0095   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8360   -0.0041   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7141   -0.9718    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4771    0.9367   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339   -0.1543    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.9186    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -1.9508    0.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -0.9106    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    0.1565    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562    0.0626    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.5763   -1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.7912   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -2.7425   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918   -2.4593   -2.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3938   -3.3558   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1154   -3.7329   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2844   -2.4176   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -2.0108   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    0.4171   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6182    0.1071    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1443    0.8677    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8624    3.3051   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7324    1.6878   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5841    2.7979   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5935    2.3049   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    1.4572    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547   -0.4109    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -0.7470    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    3.2717   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    3.4435   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    2.7718    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    0.0861    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    1.5720    4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950    1.5556    4.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    0.3686    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635   -1.4820    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320   -1.6973    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    0.7214   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7680   -0.7769    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7528   -0.9267   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3849   -2.0250    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5528    1.0310   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868    1.9360   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3790    0.5209   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -0.6357    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -0.9153    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -2.6879   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001   -3.7818   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -2.5426    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -3.4684   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839   -2.5988   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -1.8840   -3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
  4 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 33 39  2  0
 24 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 16 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46  3  1  0
 13  8  1  0
 44 18  1  0
 43 21  1  0
 39 28  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  1
  4 53  1  6
  9 54  1  0
 10 55  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  1
 15 61  1  0
 16 62  1  1
 19 63  1  0
 20 64  1  0
 23 65  1  0
 25 66  1  0
 29 67  1  0
 30 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 44 80  1  0
 47 81  1  0
 47 82  1  0
 47 83  1  0
 48 84  1  0
 48 85  1  0
 48 86  1  0
M  END


  Mrv1652309112218582D          

 48 52  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -6.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -5.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -5.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -4.4121    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 33 39  2  0  0  0  0
 28 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  2  0  0  0  0
 18 44  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(OC(=O)C2=CC=C(C)N2)C(O)C(OC2=CC=C3C(O)=C(NC(=O)C4=CC=C(O)C(CC=C(C)C)=C4)C(=O)OC3=C2)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H38N2O11/c1-17(2)7-9-19-15-20(10-14-24(19)38)31(41)37-26-27(39)22-12-11-21(16-25(22)46-33(26)43)45-34-28(40)29(30(44-6)35(4,5)48-34)47-32(42)23-13-8-18(3)36-23/h7-8,10-16,28-30,34,36,38-40H,9H2,1-6H3,(H,37,41)

> <INCHI_KEY>
GMMYCBAAMDJSHV-UHFFFAOYSA-N

> <FORMULA>
C35H38N2O11

> <MOLECULAR_WEIGHT>
662.692

> <EXACT_MASS>
662.247560052

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
69.3199632566308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate

> <JCHEM_LOGP>
4.337556308

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.243918347918223

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4248026013363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9259705283587594

> <JCHEM_POLAR_SURFACE_AREA>
185.86999999999998

> <JCHEM_REFRACTIVITY>
174.9828

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.162 -11.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.668 -11.862   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.438 -10.528   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.970 -10.367   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.408  -9.384   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.873  -6.984   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.150  -8.236   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8                                                       
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   28                                                       
CONECT   40   24   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   21   44                                                  
CONECT   44   43   18                                                       
CONECT   45   16   46                                                       
CONECT   46   45    3   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylic acid	Generator

Chemical Formula

C₃₅H₃₈N₂O₁₁

Average Mass

662.6920 Da

Monoisotopic Mass

662.24756 Da

IUPAC Name

5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate

Traditional Name

5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC1C(OC(=O)C2=CC=C(C)N2)C(O)C(OC2=CC=C3C(O)=C(NC(=O)C4=CC=C(O)C(CC=C(C)C)=C4)C(=O)OC3=C2)OC1(C)C

InChI Identifier

InChI=1S/C35H38N2O11/c1-17(2)7-9-19-15-20(10-14-24(19)38)31(41)37-26-27(39)22-12-11-21(16-25(22)46-33(26)43)45-34-28(40)29(30(44-6)35(4,5)48-34)47-32(42)23-13-8-18(3)36-23/h7-8,10-16,28-30,34,36,38-40H,9H2,1-6H3,(H,37,41)

InChI Key

GMMYCBAAMDJSHV-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin o-glycoside
Coumarin-7-o-glycoside
Phenolic glycoside
4-hydroxycoumarin
Hydroxycoumarin
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Benzoic acid or derivatives
Benzamide
Pyrrole-2-carboxylic acid or derivatives
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Pyrrole
Secondary alcohol
Carboxamide group
Lactone
Secondary carboxylic acid amide
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Azacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	4.34	ChemAxon
pKa (Strongest Acidic)	5.42	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.87 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.98 m³·mol⁻¹	ChemAxon
Polarizability	69.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10444967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54707156

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate (NP0317232)

MOL for NP0317232 (5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate)

3D MOL for NP0317232 (5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate)

3D SDF for NP0317232 (5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate)

3D-SDF for NP0317232 (5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate)

PDB for NP0317232 (5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate)

3D PDB for NP0317232 (5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate)

SMILES for NP0317232 (5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate)

INCHI for NP0317232 (5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate)

Structure for NP0317232 (5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate)

3D Structure for NP0317232 (5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1h-pyrrole-2-carboxylate)