NP-MRD: Showing NP-Card for urgineanin B (NP0043378)

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Record Information

Version

1.0

Created at

2021-06-21 00:48:10 UTC

Updated at

2021-06-30 00:19:01 UTC

NP-MRD ID

NP0043378

Secondary Accession Numbers

None

Natural Product Identification

Common Name

urgineanin B

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2375665 belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran. urgineanin B is found in Urginea depressa. It was first documented in 2013 (Dai, Y., et al.). Based on a literature review very few articles have been published on CHEMBL2375665.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0043378

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1(O[H])C(=O)C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2OC1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O7/c1-23-14-8-13-15(17(25-3)16(14)24-2)18(21)19(22,10-26-13)9-11-4-6-12(20)7-5-11/h4-8,20,22H,9-10H2,1-3H3/t19-/m1/s1

> <INCHI_KEY>
TUFKNPQRBPYABA-LJQANCHMSA-N

> <FORMULA>
C19H20O7

> <MOLECULAR_WEIGHT>
360.362

> <EXACT_MASS>
360.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.745567899363266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-[(4-hydroxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.9089185023333335

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.074145834708723

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.501582972018358

> <JCHEM_PKA_STRONGEST_BASIC>
-4.093239887705063

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
93.10530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-3-[(4-hydroxyphenyl)methyl]-5,6,7-trimethoxy-2H-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.8320   -5.1941   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -3.9197   -0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -2.8342    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -2.8657    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.6966    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.4731    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.4310    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.7591    0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    0.9296    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.6044    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.5566   -0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -1.3017   -2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    0.7360    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.8144    2.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.5819    2.7356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2340    1.5903    3.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.8013    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.4403    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    1.2616    2.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    0.9221    3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573   -0.2423    2.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4318   -0.6126    2.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321   -1.0692    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -0.7299    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.7965    3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -1.8498    2.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -5.9454   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -5.2562   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -5.4261    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -3.7860    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    1.9550    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646    0.7884    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.2503    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -2.1010   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -0.3335   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -1.2698   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    2.3579    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    1.8586    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    0.2459    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    2.1706    3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522    1.5731    3.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8089    0.0567    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -1.9764    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -1.3896    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -0.8745    4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.9764    3.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
 10 11  1  0
 10  3  2  0
 11 12  1  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
 13 14  2  0
  5 26  1  0
 15 17  1  0
  6 13  1  0
 17 18  1  0
 13 15  1  0
 18 19  2  0
 15 25  1  0
 19 20  1  0
 25 26  1  0
 20 21  2  0
  5  6  1  0
 21 23  1  0
  3  2  1  0
 23 24  2  0
 24 18  1  0
  7 10  1  0
 15 16  1  1
  2  1  1  0
 21 22  1  0
  4 30  1  0
 25 45  1  0
 25 46  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 23 43  1  0
 24 44  1  0
 16 37  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.832  -5.194  -0.072  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.395  -3.920  -0.355  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.853  -2.834   0.281  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.714  -2.866   1.085  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.244  -1.697   1.695  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -0.473   1.498  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.044  -0.431   0.699  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.668   0.759   0.424  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.812   0.930   1.262  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.499  -1.604   0.074  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.632  -1.557  -0.707  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.276  -1.302  -2.065  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.315   0.736   2.137  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.902   1.814   2.198  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.080   0.582   2.736  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.234   1.590   3.748  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.114   0.801   1.612  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.537   0.440   1.978  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.285   1.262   2.833  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.595   0.922   3.179  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.157  -0.242   2.668  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.432  -0.613   2.981  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.432  -1.069   1.820  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.123  -0.730   1.474  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.102  -0.797   3.388  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.104  -1.850   2.443  0.00  0.00           O+0
HETATM   27  H   UNK     0       3.419  -5.945  -0.609  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.801  -5.256  -0.435  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.891  -5.426   0.996  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.166  -3.786   1.262  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.171   1.955   1.133  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.565   0.788   2.320  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.619   0.250   0.970  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.646  -2.101  -2.470  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.775  -0.334  -2.172  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.199  -1.270  -2.652  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.295   2.358   3.444  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.108   1.859   1.311  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.831   0.246   0.708  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.847   2.171   3.241  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.152   1.573   3.845  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.809   0.057   3.575  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.884  -1.976   1.429  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.566  -1.390   0.813  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.655  -0.875   4.181  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.060  -0.976   3.889  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4   26    6                                                  
CONECT    6    7   13    5                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   31   32   33                                             
CONECT   10   11    3    7                                                  
CONECT   11   10   12                                                       
CONECT   12   11   34   35   36                                             
CONECT   13   14    6   15                                                  
CONECT   14   13                                                            
CONECT   15   17   13   25   16                                             
CONECT   16   15   37                                                       
CONECT   17   15   18   38   39                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   42                                                       
CONECT   23   21   24   43                                                  
CONECT   24   23   18   44                                                  
CONECT   25   15   26   45   46                                             
CONECT   26    5   25                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
    2.8320   -5.1941   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -3.9197   -0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -2.8342    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -2.8657    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.6966    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.4731    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.4310    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.7591    0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    0.9296    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.6044    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.5566   -0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -1.3017   -2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    0.7360    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.8144    2.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.5819    2.7356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2340    1.5903    3.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.8013    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.4403    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    1.2616    2.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    0.9221    3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573   -0.2423    2.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4318   -0.6126    2.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321   -1.0692    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -0.7299    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.7965    3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -1.8498    2.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -5.9454   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -5.2562   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -5.4261    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -3.7860    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    1.9550    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646    0.7884    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.2503    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -2.1010   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -0.3335   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -1.2698   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    2.3579    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    1.8586    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    0.2459    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    2.1706    3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522    1.5731    3.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8089    0.0567    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -1.9764    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -1.3896    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -0.8745    4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.9764    3.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
 10 11  1  0
 10  3  2  0
 11 12  1  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
 13 14  2  0
  5 26  1  0
 15 17  1  0
  6 13  1  0
 17 18  1  0
 13 15  1  0
 18 19  2  0
 15 25  1  0
 19 20  1  0
 25 26  1  0
 20 21  2  0
  5  6  1  0
 21 23  1  0
  3  2  1  0
 23 24  2  0
 24 18  1  0
  7 10  1  0
 15 16  1  1
  2  1  1  0
 21 22  1  0
  4 30  1  0
 25 45  1  0
 25 46  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 23 43  1  0
 24 44  1  0
 16 37  1  0
 22 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₇

Average Mass

360.3620 Da

Monoisotopic Mass

360.12090 Da

IUPAC Name

(3R)-3-hydroxy-3-[(4-hydroxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(3R)-3-hydroxy-3-[(4-hydroxyphenyl)methyl]-5,6,7-trimethoxy-2H-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1(O[H])C(=O)C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2OC1([H])[H]

InChI Identifier

InChI=1S/C19H20O7/c1-23-14-8-13-15(17(25-3)16(14)24-2)18(21)19(22,10-26-13)9-11-4-6-12(20)7-5-11/h4-8,20,22H,9-10H2,1-3H3/t19-/m1/s1

InChI Key

TUFKNPQRBPYABA-LJQANCHMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Urginea depressa	JEOL database	Dai, Y., et al, J. Nat. Prod. 76, 865 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavans

Direct Parent

Homoisoflavans

Alternative Parents

Substituents

Homoisoflavan
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Phenol ether
Aryl ketone
Aryl alkyl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Acyloin
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
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	1.96	ALOGPS
logP	1.91	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.11 m³·mol⁻¹	ChemAxon
Polarizability	36.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

30811315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71713106

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dai, Y., et al. (2013). Dai, Y., et al, J. Nat. Prod. 76, 865 (2013). J. Nat. Prod..

Showing NP-Card for urgineanin B (NP0043378)

MOL for NP0043378 (urgineanin B)

3D MOL for NP0043378 (urgineanin B)

3D SDF for NP0043378 (urgineanin B)

3D-SDF for NP0043378 (urgineanin B)

PDB for NP0043378 (urgineanin B)

3D PDB for NP0043378 (urgineanin B)

SMILES for NP0043378 (urgineanin B)

INCHI for NP0043378 (urgineanin B)

Structure for NP0043378 (urgineanin B)

3D Structure for NP0043378 (urgineanin B)