NP-MRD: Showing NP-Card for Sanggenon G (NP0055698)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 01:40:37 UTC

Updated at

2022-04-28 01:40:37 UTC

NP-MRD ID

NP0055698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sanggenon G

Description

(2R)-6-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-en-1-yl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position. Sanggenon G is found in Morus alba and Morus mongolica . Based on a literature review very few articles have been published on (2R)-6-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-en-1-yl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203402D          

 51 56  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    0.0000   -0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  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
    1.4289   -2.4750    0.0000 O   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 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   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
    3.5724   -1.2375    0.0000 O   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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  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
   -1.8079    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   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
   -3.5724   -1.2375    0.0000 C   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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  2 21  1  0  0  0  0
 22  1  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 26 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  1  0  0  0  0
 24 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
   -2.2711   -5.3687   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -5.3156   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860   -6.4867   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -4.2319   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -3.0563   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   -1.8277   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -0.6492   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -0.7314    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    0.4163    0.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1446   -0.0327    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    0.2751    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    1.1171    2.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -0.2778    1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -1.1548    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -1.4975   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.9533   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -1.2528   -1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -2.4572   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -2.9120   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -2.8943   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -1.9023   -0.4434 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9947   -2.3187   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439   -3.5016   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025   -3.7915   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935   -2.9230   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0485   -3.2453   -0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494   -1.7160    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918   -1.4441    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -0.2164    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -1.7261    0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    1.7498    0.4639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3847    2.9097    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    3.3653    1.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    3.6714    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    3.3583    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    4.0743    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    5.1432    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    5.8723    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    5.5094    2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    4.7568    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    5.0702    3.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    1.7066    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6696    2.9772   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752    3.9611   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    5.1288   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    5.3518   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042    6.5210   -2.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    4.3301   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579    3.1874   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    2.1865    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    0.7007   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -6.4067   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649   -4.6204   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -5.2137   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -6.6676   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -7.3935   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -6.2208   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780   -4.2106   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -2.9069    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -3.2888   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866   -2.0397   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614   -1.6462   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -1.6814    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    0.4158    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    1.5253    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -0.0095    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -1.7787   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -3.9060   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279   -3.0770   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -0.9385   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263   -4.1718   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524   -4.7528   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6965   -2.6108    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9564   -1.0282    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877    0.0803    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    2.0228   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    2.5246   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    3.7708    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.6168    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    6.3386    3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    5.8403    3.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    1.3125    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    3.8881   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    5.9184   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    7.3222   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6661    4.4922   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    2.3235    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    0.8372   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    0.8847   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 31  1  0
 31 42  1  0
 42 51  1  0
 42 43  1  0
 43 49  2  0
 49 50  1  0
 49 48  1  0
 48 46  2  0
 46 47  1  0
 46 45  1  0
 45 44  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
  9 10  1  0
 10 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
 14 30  1  0
 30 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 14 13  1  0
 13 11  2  0
 11 12  1  0
 51  7  1  0
 44 43  1  0
 40 34  1  0
 11 10  1  0
 18 15  1  0
 28 22  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  8 63  1  0
  9 64  1  1
 31 76  1  6
 42 82  1  1
 51 88  1  0
 51 89  1  0
 50 87  1  0
 48 86  1  0
 47 85  1  0
 45 84  1  0
 44 83  1  0
 35 77  1  0
 36 78  1  0
 38 79  1  0
 39 80  1  0
 41 81  1  0
 17 67  1  0
 21 70  1  6
 20 68  1  0
 20 69  1  0
 23 71  1  0
 24 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 13 66  1  0
 12 65  1  0
M  END


  Mrv1652304282203402D          

 51 56  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    0.0000   -0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  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
    1.4289   -2.4750    0.0000 O   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 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   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
    3.5724   -1.2375    0.0000 O   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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  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
   -1.8079    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   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
   -3.5724   -1.2375    0.0000 C   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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  2 21  1  0  0  0  0
 22  1  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 26 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  1  0  0  0  0
 24 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0055698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1=C[C@H]([C@@H]([C@H](C1)C1=C(O)C=C(O)C=C1)C(=O)C1=CC=C(O)C=C1O)C1=C(O)C2=C(O[C@H](CC2=O)C2=CC=C(O)C=C2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O11/c1-19(2)4-3-5-20-12-27(24-9-6-21(41)14-29(24)44)36(39(49)26-11-8-23(43)16-31(26)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)25-10-7-22(42)15-30(25)45/h4,6-11,13-16,18,27-28,34,36,41-47,50H,3,5,12,17H2,1-2H3/t27-,28-,34-,36-/m1/s1

> <INCHI_KEY>
VYCKCQBOVSSJSK-ANWKEMATSA-N

> <FORMULA>
C40H38O11

> <MOLECULAR_WEIGHT>
694.733

> <EXACT_MASS>
694.241412044

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
74.07157124366823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-6-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-en-1-yl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
8.021231206333333

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.984034426958119

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.414565673559689

> <JCHEM_PKA_STRONGEST_BASIC>
-4.910758104871165

> <JCHEM_POLAR_SURFACE_AREA>
205.20999999999998

> <JCHEM_REFRACTIVITY>
191.2877

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-en-1-yl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.375   0.637   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.504  -0.631   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.837  -1.401   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.171  -0.631   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16                                                            
CONECT   21    2                                                            
CONECT   22    1   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   33                                                            
CONECT   38   26   39   43                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   24   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈O₁₁

Average Mass

694.7330 Da

Monoisotopic Mass

694.24141 Da

IUPAC Name

(2R)-6-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-en-1-yl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2R)-6-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-en-1-yl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC1=C[C@H]([C@@H]([C@H](C1)C1=C(O)C=C(O)C=C1)C(=O)C1=CC=C(O)C=C1O)C1=C(O)C2=C(O[C@H](CC2=O)C2=CC=C(O)C=C2O)C=C1O

InChI Identifier

InChI=1S/C40H38O11/c1-19(2)4-3-5-20-12-27(24-9-6-21(41)14-29(24)44)36(39(49)26-11-8-23(43)16-31(26)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)25-10-7-22(42)15-30(25)45/h4,6-11,13-16,18,27-28,34,36,41-47,50H,3,5,12,17H2,1-2H3/t27-,28-,34-,36-/m1/s1

InChI Key

VYCKCQBOVSSJSK-ANWKEMATSA-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
Morus alba	Plant	KNApSAcK
Morus mongolica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavanones

Alternative Parents

Substituents

6-prenylated flavanone
Linear 1,7-diphenylheptane skeleton
Hydroxyflavonoid
Flavanone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Alkyl-phenylketone
Chromone
1-benzopyran
Monoterpenoid
Bicyclic monoterpenoid
Benzopyran
Chromane
Aromatic monoterpenoid
Phenylketone
Aryl alkyl ketone
Aryl ketone
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.82	ALOGPS
logP	8.02	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	205.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	191.29 m³·mol⁻¹	ChemAxon
Polarizability	74.07 Å³	ChemAxon
Number of Rings	6	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

161431758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sanggenon G (NP0055698)

MOL for NP0055698 (Sanggenon G)

3D MOL for NP0055698 (Sanggenon G)

3D SDF for NP0055698 (Sanggenon G)

3D-SDF for NP0055698 (Sanggenon G)

PDB for NP0055698 (Sanggenon G)

3D PDB for NP0055698 (Sanggenon G)

SMILES for NP0055698 (Sanggenon G)

INCHI for NP0055698 (Sanggenon G)

Structure for NP0055698 (Sanggenon G)

3D Structure for NP0055698 (Sanggenon G)