NP-MRD: Showing NP-Card for ugonin H (NP0030960)

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Record Information

Version

2.0

Created at

2021-06-19 22:10:48 UTC

Updated at

2021-06-29 23:59:15 UTC

NP-MRD ID

NP0030960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ugonin H

Provided By

JEOL Database JEOL Logo

Description

Ugonin H belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position. ugonin H is found in Helminthostachys zeylanica. ugonin H was first documented in 2003 (Huang, Y. -L., et al.). Based on a literature review a small amount of articles have been published on Ugonin H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100103D          

 61 64  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100103D          

 61 64  0  0  0  0            999 V2000
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   -0.2975   -5.0816   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1159   -2.9121   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -3.5147   -2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4560   -1.7236   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -1.4884   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084    0.6931   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    3.1027   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    4.9553   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    4.2699    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851   -0.4957    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2851    2.0585    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.1574   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.4694   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7106   -1.5815    3.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    0.0779    4.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.7188    4.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.3807    5.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    2.1156    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.6197    4.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    0.9010    2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -3.1780    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -6.6918    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -6.8687    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -5.2073   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  2  0  0  0  0
 31 29  2  0  0  0  0
 17 15  2  0  0  0  0
  5  6  2  0  0  0  0
 29 28  1  0  0  0  0
  6  7  1  0  0  0  0
 28 26  2  0  0  0  0
  7  8  2  0  0  0  0
 25 24  2  0  0  0  0
  8 10  1  0  0  0  0
 24 31  1  0  0  0  0
 10 12  2  0  0  0  0
 12  5  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
 20 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
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 14 13  1  0  0  0  0
 29 30  1  0  0  0  0
 24 23  1  0  0  0  0
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 12 13  1  0  0  0  0
 31 32  1  0  0  0  0
  2  1  1  0  0  0  0
 32  3  1  0  0  0  0
 20 21  1  1  0  0  0
  3  4  2  0  0  0  0
 20 22  1  0  0  0  0
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 15 16  1  0  0  0  0
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 14 43  1  1  0  0  0
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 28 60  1  0  0  0  0
  6 37  1  0  0  0  0
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  9 39  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
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 11 40  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 21 52  1  0  0  0  0
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 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(OC([H])([H])[H])=C(OC2=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1C([H])([H])[C@]1([H])C(=C([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O7/c1-13-6-5-9-26(2,3)17(13)12-16-15(7-8-18(28)22(16)30)24-25(32-4)23(31)21-19(29)10-14(27)11-20(21)33-24/h6-8,10-11,17,27-30H,5,9,12H2,1-4H3/t17-/m1/s1

> <INCHI_KEY>
DKEBDGCVXCFMIM-QGZVFWFLSA-N

> <FORMULA>
C26H28O7

> <MOLECULAR_WEIGHT>
452.503

> <EXACT_MASS>
452.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.20770809739891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-2-{[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]methyl}phenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.2971905926666665

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.905755302041072

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.378872763738382

> <JCHEM_PKA_STRONGEST_BASIC>
-4.875059698993612

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
126.82829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-2-{[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]methyl}phenyl)-5,7-dihydroxy-3-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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    0.1159   -2.9121   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4038   -1.4884   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1459    2.4694   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0201   -0.9026   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.6387    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -2.5768    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.6334    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106   -1.5815    3.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    0.0779    4.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.7188    4.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.3807    5.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    2.1156    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.6197    4.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    0.9010    2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -3.1780    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -6.6918    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -6.8687    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -5.2073   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  2  0
 31 29  2  0
 17 15  2  0
  5  6  2  0
 29 28  1  0
  6  7  1  0
 28 26  2  0
  7  8  2  0
 25 24  2  0
  8 10  1  0
 24 31  1  0
 10 12  2  0
 12  5  1  0
 18 19  1  0
  8  9  1  0
  4  5  1  0
 19 20  1  0
  3  2  1  0
 26 25  1  0
 20 14  1  0
 14 15  1  0
 17 18  1  0
 26 27  1  0
 14 13  1  0
 29 30  1  0
 24 23  1  0
 10 11  1  0
 12 13  1  0
 31 32  1  0
  2  1  1  0
 32  3  1  0
 20 21  1  1
  3  4  2  0
 20 22  1  0
  4 23  1  0
 15 16  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 14 43  1  1
 13 41  1  0
 13 42  1  0
 28 60  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 25 58  1  0
 27 59  1  0
 30 61  1  0
 11 40  1  0
  1 34  1  0
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 21 52  1  0
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 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 16 44  1  0
 16 45  1  0
 16 46  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       1.697  -1.036  -2.925  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.508  -0.594  -2.281  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.010  -1.424  -1.286  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.640  -0.910  -0.220  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.816   0.547  -0.031  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.641   1.234  -0.948  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.874   2.606  -0.830  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.287   3.295   0.218  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.481   4.637   0.397  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.474   2.631   1.137  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.064   3.360   2.167  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.212   1.257   1.035  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.680   0.591   2.068  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.193   0.967   2.039  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.850   0.520   0.729  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.795   1.480  -0.429  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.538  -0.634   0.637  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.783  -1.571   1.781  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.131  -1.158   3.103  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.983   0.374   3.272  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.273   0.656   4.613  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.381   1.037   3.372  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.214  -1.648   0.800  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.055  -3.007   0.797  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.573  -3.707   1.887  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.444  -5.092   1.937  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.961  -5.737   3.020  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.809  -5.789   0.914  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.298  -5.082  -0.173  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.311  -5.822  -1.151  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.416  -3.687  -0.232  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.116  -2.912  -1.362  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.617  -3.515  -2.308  0.00  0.00           O+0
HETATM   34  H   UNK     0       2.181  -0.160  -3.368  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.456  -1.724  -3.740  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.404  -1.488  -2.222  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.108   0.693  -1.769  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.510   3.103  -1.555  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.063   4.955  -0.316  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.265   4.270   2.020  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.585  -0.496   2.018  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.246   0.860   3.038  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.285   2.059   2.106  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.438   1.157  -1.256  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.146   2.469  -0.117  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.785   1.581  -0.826  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.020  -0.903  -0.300  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.868  -1.639   1.929  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.443  -2.577   1.507  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.144  -1.633   3.165  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.711  -1.581   3.934  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.349   0.078   4.720  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.027   1.719   4.712  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.910   0.381   5.461  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.287   2.116   3.541  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.953   0.620   4.209  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.987   0.901   2.471  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.073  -3.178   2.693  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.803  -6.692   2.923  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.705  -6.869   0.941  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.592  -5.207  -1.867  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    2   32    4                                                  
CONECT    4    5    3   23                                                  
CONECT    5    6   12    4                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   39                                                       
CONECT   10    8   12   11                                                  
CONECT   11   10   40                                                       
CONECT   12   10    5   13                                                  
CONECT   13   14   12   41   42                                             
CONECT   14   20   15   13   43                                             
CONECT   15   17   14   16                                                  
CONECT   16   15   44   45   46                                             
CONECT   17   15   18   47                                                  
CONECT   18   19   17   48   49                                             
CONECT   19   18   20   50   51                                             
CONECT   20   19   14   21   22                                             
CONECT   21   20   52   53   54                                             
CONECT   22   20   55   56   57                                             
CONECT   23   24    4                                                       
CONECT   24   25   31   23                                                  
CONECT   25   24   26   58                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26   59                                                       
CONECT   28   29   26   60                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   61                                                       
CONECT   31   29   24   32                                                  
CONECT   32   33   31    3                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    9                                                            
CONECT   40   11                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   30                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
    1.6970   -1.0361   -2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.5940   -2.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -1.4237   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -0.9103   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.5467   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.2344   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    2.6057   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    3.2945    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    4.6373    0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    2.6308    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    3.3602    2.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    1.2567    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    0.5914    2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    0.9665    2.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8499    0.5197    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    1.4801   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -0.6338    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -1.5712    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -1.1580    3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    0.3737    3.2719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2727    0.6556    4.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    1.0367    3.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -1.6484    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -3.0067    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -3.7072    1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -5.0916    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -5.7375    3.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -5.7887    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -5.0816   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -5.8222   -1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -3.6869   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -2.9121   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -3.5147   -2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -0.1600   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -1.7236   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -1.4884   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084    0.6931   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    3.1027   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    4.9553   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    4.2699    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851   -0.4957    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    0.8596    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    2.0585    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.1574   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.4694   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.5809   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -0.9026   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.6387    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -2.5768    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.6334    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106   -1.5815    3.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    0.0779    4.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.7188    4.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.3807    5.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    2.1156    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.6197    4.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    0.9010    2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -3.1780    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -6.6918    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -6.8687    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -5.2073   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  2  0
 31 29  2  0
 17 15  2  0
  5  6  2  0
 29 28  1  0
  6  7  1  0
 28 26  2  0
  7  8  2  0
 25 24  2  0
  8 10  1  0
 24 31  1  0
 10 12  2  0
 12  5  1  0
 18 19  1  0
  8  9  1  0
  4  5  1  0
 19 20  1  0
  3  2  1  0
 26 25  1  0
 20 14  1  0
 14 15  1  0
 17 18  1  0
 26 27  1  0
 14 13  1  0
 29 30  1  0
 24 23  1  0
 10 11  1  0
 12 13  1  0
 31 32  1  0
  2  1  1  0
 32  3  1  0
 20 21  1  1
  3  4  2  0
 20 22  1  0
  4 23  1  0
 15 16  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 14 43  1  1
 13 41  1  0
 13 42  1  0
 28 60  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 25 58  1  0
 27 59  1  0
 30 61  1  0
 11 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₇

Average Mass

452.5030 Da

Monoisotopic Mass

452.18350 Da

IUPAC Name

2-(3,4-dihydroxy-2-{[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]methyl}phenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxy-2-{[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]methyl}phenyl)-5,7-dihydroxy-3-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(OC([H])([H])[H])=C(OC2=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1C([H])([H])[C@]1([H])C(=C([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H28O7/c1-13-6-5-9-26(2,3)17(13)12-16-15(7-8-18(28)22(16)30)24-25(32-4)23(31)21-19(29)10-14(27)11-20(21)33-24/h6-8,10-11,17,27-30H,5,9,12H2,1-4H3/t17-/m1/s1

InChI Key

DKEBDGCVXCFMIM-QGZVFWFLSA-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
Helminthostachys zeylanica	JEOL database	Huang, Y. -L., et al, Phytochemistry 64, 1277 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

2'-prenylated flavones

Alternative Parents

Substituents

2'-prenylated flavone
3-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
Catechol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organic oxygen compound
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	5.12	ALOGPS
logP	5.3	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.83 m³·mol⁻¹	ChemAxon
Polarizability	47.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8270913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10095377

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, Y. -L., et al. (2003). Huang, Y. -L., et al, Phytochemistry 64, 1277 (2003) . Phytochem..

Showing NP-Card for ugonin H (NP0030960)

MOL for NP0030960 (ugonin H)

3D MOL for NP0030960 (ugonin H)

3D SDF for NP0030960 (ugonin H)

3D-SDF for NP0030960 (ugonin H)

PDB for NP0030960 (ugonin H)

3D PDB for NP0030960 (ugonin H)

SMILES for NP0030960 (ugonin H)

INCHI for NP0030960 (ugonin H)

Structure for NP0030960 (ugonin H)

3D Structure for NP0030960 (ugonin H)