NP-MRD: Showing NP-Card for dodoviscin G (NP0036652)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:46:08 UTC

Updated at

2021-06-30 00:08:24 UTC

NP-MRD ID

NP0036652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dodoviscin G

Provided By

JEOL Database JEOL Logo

Description

Dodoviscin G belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position. dodoviscin G is found in Dodonaea viscosa. dodoviscin G was first documented in 2012 (Zhang, L. -B., et al.). Based on a literature review very few articles have been published on dodoviscin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121463D          

 65 67  0  0  0  0            999 V2000
    8.3879   -2.2118    4.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -1.1718    4.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219   -1.1739    4.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -0.1115    4.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    0.7877    5.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    0.0742    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -0.8199    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.5909    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -1.4519    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -1.0719   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.9928   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.6250   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -2.6766   -1.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7404   -2.5383   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -2.4143   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -2.4062   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -2.2779    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -0.2949   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.1294   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    0.6472   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    2.0878   -1.9374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3656    2.9494   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    3.5680   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    3.5166   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    4.3867    0.2755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1444    3.7450    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.2458   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -2.5036    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -3.3216   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -3.5266   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -2.7942    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923   -3.7521    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -1.8830    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -2.0692    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717   -3.1193    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810   -2.0455    5.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -3.1916    5.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9760   -2.1724    4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.4862    5.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    0.9071    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.0175   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.6765   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.6349   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -2.5479    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -3.2124   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -1.4533   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -2.5433   -3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -3.1040   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -2.2863    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428   -1.3351   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -0.4414   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    2.4901   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    2.1375   -2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510    3.0627    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    3.0333   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    2.9696   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    4.5317   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    4.5016    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    5.3899   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.8045    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.9758   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -4.3671   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -3.7871   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -2.6229   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -3.6528    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  2  0  0  0  0
 34 35  1  0  0  0  0
 15 16  1  0  0  0  0
 31 32  2  0  0  0  0
  7  6  2  0  0  0  0
 28 29  1  0  0  0  0
  6  4  1  0  0  0  0
 29 30  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
 15 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 33  1  0  0  0  0
 12 18  2  0  0  0  0
 12 13  1  0  0  0  0
 18 20  1  0  0  0  0
 33 31  1  0  0  0  0
 20 27  2  0  0  0  0
 27 10  1  0  0  0  0
 14 15  2  3  0  0  0
 18 19  1  0  0  0  0
 31 28  1  0  0  0  0
 20 21  1  0  0  0  0
  4  3  2  0  0  0  0
 21 22  1  0  0  0  0
 28  9  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  9  8  1  0  0  0  0
 23 25  1  0  0  0  0
  8  7  1  0  0  0  0
 25 26  1  0  0  0  0
  3 34  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
  6 40  1  0  0  0  0
  5 39  1  0  0  0  0
 35 65  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 11 41  1  0  0  0  0
 27 61  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
    8.3879   -2.2118    4.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -1.1718    4.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219   -1.1739    4.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -0.1115    4.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    0.7877    5.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    0.0742    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -0.8199    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.5909    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -1.4519    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -1.0719   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.9928   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.6250   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -2.6766   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -2.5383   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -2.4143   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -2.4062   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -2.2779    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -0.2949   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.1294   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    0.6472   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    2.0878   -1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    2.9494   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    3.5680   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    3.5166   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    4.3867    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    3.7450    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.2458   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -2.5036    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -3.3216   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -3.5266   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -2.7942    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923   -3.7521    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -1.8830    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -2.0692    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717   -3.1193    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810   -2.0455    5.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -3.1916    5.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9760   -2.1724    4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.4862    5.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    0.9071    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.0175   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.6765   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.6349   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -2.5479    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -3.2124   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -1.4533   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -2.5433   -3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -3.1040   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -2.2863    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428   -1.3351   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -0.4414   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    2.4901   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    2.1375   -2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510    3.0627    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    3.0333   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    2.9696   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    4.5317   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    4.5016    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    5.3899   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.8045    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.9758   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -4.3671   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -3.7871   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -2.6229   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -3.6528    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  2  0
 34 35  1  0
 15 16  1  0
 31 32  2  0
  7  6  2  0
 28 29  1  0
  6  4  1  0
 29 30  1  0
 13 14  1  0
  9 10  1  0
 15 17  1  0
 10 11  2  0
 11 12  1  0
  7 33  1  0
 12 18  2  0
 12 13  1  0
 18 20  1  0
 33 31  1  0
 20 27  2  0
 27 10  1  0
 14 15  2  3
 18 19  1  0
 31 28  1  0
 20 21  1  0
  4  3  2  0
 21 22  1  0
 28  9  2  0
 22 23  2  0
 23 24  1  0
  9  8  1  0
 23 25  1  0
  8  7  1  0
 25 26  1  0
  3 34  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
  6 40  1  0
  5 39  1  0
 35 65  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 11 41  1  0
 27 61  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306202121463D          

 65 67  0  0  0  0            999 V2000
    8.3879   -2.2118    4.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -1.1718    4.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219   -1.1739    4.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -0.1115    4.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    0.7877    5.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    0.0742    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -0.8199    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.5909    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -1.4519    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -1.0719   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.9928   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.6250   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -2.6766   -1.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7404   -2.5383   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -2.4143   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -2.4062   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -2.2779    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -0.2949   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.1294   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    0.6472   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    2.0878   -1.9374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3656    2.9494   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    3.5680   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    3.5166   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    4.3867    0.2755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1444    3.7450    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.2458   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -2.5036    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -3.3216   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -3.5266   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -2.7942    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923   -3.7521    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -1.8830    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -2.0692    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717   -3.1193    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810   -2.0455    5.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -3.1916    5.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9760   -2.1724    4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.4862    5.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    0.9071    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.0175   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.6765   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.6349   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -2.5479    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -3.2124   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -1.4533   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -2.5433   -3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -3.1040   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -2.2863    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428   -1.3351   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -0.4414   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    2.4901   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    2.1375   -2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510    3.0627    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    3.0333   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    2.9696   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    4.5317   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    4.5016    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    5.3899   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.8045    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.9758   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -4.3671   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -3.7871   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -2.6229   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -3.6528    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  2  0  0  0  0
 34 35  1  0  0  0  0
 15 16  1  0  0  0  0
 31 32  2  0  0  0  0
  7  6  2  0  0  0  0
 28 29  1  0  0  0  0
  6  4  1  0  0  0  0
 29 30  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
 15 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 33  1  0  0  0  0
 12 18  2  0  0  0  0
 12 13  1  0  0  0  0
 18 20  1  0  0  0  0
 33 31  1  0  0  0  0
 20 27  2  0  0  0  0
 27 10  1  0  0  0  0
 14 15  2  3  0  0  0
 18 19  1  0  0  0  0
 31 28  1  0  0  0  0
 20 21  1  0  0  0  0
  4  3  2  0  0  0  0
 21 22  1  0  0  0  0
 28  9  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  9  8  1  0  0  0  0
 23 25  1  0  0  0  0
  8  7  1  0  0  0  0
 25 26  1  0  0  0  0
  3 34  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
  6 40  1  0  0  0  0
  5 39  1  0  0  0  0
 35 65  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 11 41  1  0  0  0  0
 27 61  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(O[H])=C2C(=O)C(OC([H])([H])[H])=C(OC2=C1[H])C1=C([H])C(=C(O[H])C(=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O8/c1-14(2)6-8-16-10-18(11-17(22(16)30)9-7-15(3)13-28)25-27(34-5)24(32)21-20(35-25)12-19(29)26(33-4)23(21)31/h6-7,10-12,28-31H,8-9,13H2,1-5H3/b15-7+

> <INCHI_KEY>
NLZAMLFTBXZTJZ-VIZOYTHASA-N

> <FORMULA>
C27H30O8

> <MOLECULAR_WEIGHT>
482.529

> <EXACT_MASS>
482.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.56300838563966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-{4-hydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(3-methylbut-2-en-1-yl)phenyl}-3,6-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.591383751333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.011841477238729

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.887439188641548

> <JCHEM_PKA_STRONGEST_BASIC>
-2.72580071945026

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
136.356

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodoviscin G

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
    8.3879   -2.2118    4.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -1.1718    4.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219   -1.1739    4.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -0.1115    4.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    0.7877    5.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    0.0742    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -0.8199    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.5909    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -1.4519    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -1.0719   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.9928   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.6250   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -2.6766   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -2.5383   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -2.4143   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -2.4062   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -2.2779    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -0.2949   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.1294   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    0.6472   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    2.0878   -1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    2.9494   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    3.5680   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    3.5166   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    4.3867    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    3.7450    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.2458   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -2.5036    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -3.3216   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -3.5266   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -2.7942    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923   -3.7521    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -1.8830    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -2.0692    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717   -3.1193    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810   -2.0455    5.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -3.1916    5.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9760   -2.1724    4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.4862    5.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    0.9071    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.0175   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.6765   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.6349   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -2.5479    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -3.2124   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -1.4533   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -2.5433   -3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -3.1040   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -2.2863    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428   -1.3351   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -0.4414   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    2.4901   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    2.1375   -2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510    3.0627    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    3.0333   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    2.9696   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    4.5317   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    4.5016    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    5.3899   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.8045    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.9758   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -4.3671   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -3.7871   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -2.6229   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -3.6528    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  2  0
 34 35  1  0
 15 16  1  0
 31 32  2  0
  7  6  2  0
 28 29  1  0
  6  4  1  0
 29 30  1  0
 13 14  1  0
  9 10  1  0
 15 17  1  0
 10 11  2  0
 11 12  1  0
  7 33  1  0
 12 18  2  0
 12 13  1  0
 18 20  1  0
 33 31  1  0
 20 27  2  0
 27 10  1  0
 14 15  2  3
 18 19  1  0
 31 28  1  0
 20 21  1  0
  4  3  2  0
 21 22  1  0
 28  9  2  0
 22 23  2  0
 23 24  1  0
  9  8  1  0
 23 25  1  0
  8  7  1  0
 25 26  1  0
  3 34  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
  6 40  1  0
  5 39  1  0
 35 65  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 11 41  1  0
 27 61  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       8.388  -2.212   4.927  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.420  -1.172   4.966  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.422  -1.174   4.024  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.518  -0.112   4.186  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.691   0.788   5.205  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.431   0.074   3.342  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.228  -0.820   2.297  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.142  -0.591   1.497  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.893  -1.452   0.442  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.689  -1.072  -0.327  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.665  -1.993  -0.588  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.488  -1.625  -1.305  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.540  -2.677  -1.587  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.740  -2.538  -0.687  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.037  -2.414  -1.034  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.573  -2.406  -2.440  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.101  -2.278   0.027  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.611  -0.295  -1.737  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.721   0.129  -2.414  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.399   0.647  -1.495  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.266   2.088  -1.937  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.366   2.949  -0.874  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.564   3.568  -0.902  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.539   3.517  -2.047  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.030   4.387   0.276  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.144   3.745   0.878  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.541   0.246  -0.780  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.668  -2.504   0.110  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.363  -3.322  -0.967  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.457  -3.527  -1.857  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.845  -2.794   0.979  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.592  -3.752   0.795  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.107  -1.883   2.105  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.209  -2.069   2.968  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.072  -3.119   2.776  0.00  0.00           O+0
HETATM   36  H   UNK     0       9.081  -2.046   5.758  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.926  -3.192   5.084  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.976  -2.172   4.005  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.493   0.486   5.677  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.752   0.907   3.502  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.766  -3.018  -0.233  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.115  -3.676  -1.431  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.793  -2.635  -2.650  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.493  -2.548   0.376  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.303  -3.212  -2.568  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.072  -1.453  -2.645  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.803  -2.543  -3.202  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.816  -3.104  -0.045  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.683  -2.286   1.039  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.643  -1.335  -0.101  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.467  -0.441  -2.166  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.265   2.490  -2.153  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.258   2.138  -2.896  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.251   3.063   0.017  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.470   3.033  -1.733  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.167   2.970  -2.916  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.775   4.532  -2.385  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.253   4.502   1.038  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.332   5.390  -0.043  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.908   2.805   0.957  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.322   0.976  -0.574  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.072  -4.367  -1.524  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.045  -3.787  -2.837  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.065  -2.623  -1.977  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.763  -3.653   2.008  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    4   34    2                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4   39                                                       
CONECT    6    7    4   40                                                  
CONECT    7    6   33    8                                                  
CONECT    8    9    7                                                       
CONECT    9   10   28    8                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   41                                                  
CONECT   12   11   18   13                                                  
CONECT   13   14   12   42   43                                             
CONECT   14   13   15   44                                                  
CONECT   15   16   17   14                                                  
CONECT   16   15   45   46   47                                             
CONECT   17   15   48   49   50                                             
CONECT   18   12   20   19                                                  
CONECT   19   18   51                                                       
CONECT   20   18   27   21                                                  
CONECT   21   20   22   52   53                                             
CONECT   22   21   23   54                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   55   56   57                                             
CONECT   25   23   26   58   59                                             
CONECT   26   25   60                                                       
CONECT   27   20   10   61                                                  
CONECT   28   29   31    9                                                  
CONECT   29   28   30                                                       
CONECT   30   29   62   63   64                                             
CONECT   31   32   33   28                                                  
CONECT   32   31                                                            
CONECT   33   34    7   31                                                  
CONECT   34   33   35    3                                                  
CONECT   35   34   65                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
    8.3879   -2.2118    4.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -1.1718    4.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219   -1.1739    4.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -0.1115    4.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    0.7877    5.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    0.0742    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -0.8199    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.5909    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -1.4519    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -1.0719   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.9928   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.6250   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -2.6766   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -2.5383   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -2.4143   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -2.4062   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -2.2779    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -0.2949   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.1294   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    0.6472   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    2.0878   -1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    2.9494   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    3.5680   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    3.5166   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    4.3867    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    3.7450    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.2458   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -2.5036    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -3.3216   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -3.5266   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -2.7942    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923   -3.7521    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -1.8830    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -2.0692    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717   -3.1193    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810   -2.0455    5.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -3.1916    5.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9760   -2.1724    4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.4862    5.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    0.9071    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.0175   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.6765   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.6349   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -2.5479    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -3.2124   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -1.4533   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -2.5433   -3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -3.1040   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -2.2863    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428   -1.3351   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -0.4414   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    2.4901   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    2.1375   -2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510    3.0627    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    3.0333   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    2.9696   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    4.5317   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    4.5016    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    5.3899   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.8045    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.9758   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -4.3671   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -3.7871   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -2.6229   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -3.6528    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  2  0
 34 35  1  0
 15 16  1  0
 31 32  2  0
  7  6  2  0
 28 29  1  0
  6  4  1  0
 29 30  1  0
 13 14  1  0
  9 10  1  0
 15 17  1  0
 10 11  2  0
 11 12  1  0
  7 33  1  0
 12 18  2  0
 12 13  1  0
 18 20  1  0
 33 31  1  0
 20 27  2  0
 27 10  1  0
 14 15  2  3
 18 19  1  0
 31 28  1  0
 20 21  1  0
  4  3  2  0
 21 22  1  0
 28  9  2  0
 22 23  2  0
 23 24  1  0
  9  8  1  0
 23 25  1  0
  8  7  1  0
 25 26  1  0
  3 34  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
  6 40  1  0
  5 39  1  0
 35 65  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 11 41  1  0
 27 61  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₈

Average Mass

482.5290 Da

Monoisotopic Mass

482.19407 Da

IUPAC Name

5,7-dihydroxy-2-{4-hydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(3-methylbut-2-en-1-yl)phenyl}-3,6-dimethoxy-4H-chromen-4-one

Traditional Name

dodoviscin G

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C(O[H])=C2C(=O)C(OC([H])([H])[H])=C(OC2=C1[H])C1=C([H])C(=C(O[H])C(=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H30O8/c1-14(2)6-8-16-10-18(11-17(22(16)30)9-7-15(3)13-28)25-27(34-5)24(32)21-20(35-25)12-19(29)26(33-4)23(21)31/h6-7,10-12,28-31H,8-9,13H2,1-5H3/b15-7+

InChI Key

NLZAMLFTBXZTJZ-VIZOYTHASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dodonaea viscosa	JEOL database	Zhang, L. -B., et al, J. Nat. Prod. 75, 699 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3'-prenylated flavones

Alternative Parents

Substituents

3'-prenylated flavone
3-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Anisole
Phenol ether
Pyranone
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Primary alcohol
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
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	4.23	ALOGPS
logP	4.59	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.36 m³·mol⁻¹	ChemAxon
Polarizability	52.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

28519851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57408287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, L. -B., et al. (2012). Zhang, L. -B., et al, J. Nat. Prod. 75, 699 (2012). J. Nat. Prod..

Showing NP-Card for dodoviscin G (NP0036652)

MOL for NP0036652 (dodoviscin G)

3D MOL for NP0036652 (dodoviscin G)

3D SDF for NP0036652 (dodoviscin G)

3D-SDF for NP0036652 (dodoviscin G)

PDB for NP0036652 (dodoviscin G)

3D PDB for NP0036652 (dodoviscin G)

SMILES for NP0036652 (dodoviscin G)

INCHI for NP0036652 (dodoviscin G)

Structure for NP0036652 (dodoviscin G)

3D Structure for NP0036652 (dodoviscin G)