NP-MRD: Showing NP-Card for urgineanin E (NP0043380)

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Record Information

Version

1.0

Created at

2021-06-21 00:48:15 UTC

Updated at

2021-06-30 00:19:01 UTC

NP-MRD ID

NP0043380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

urgineanin E

Provided By

JEOL Database JEOL Logo

Description

URGINEANIN E belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. urgineanin E is found in Urginea depressa. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on URGINEANIN E (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

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     RDKit          3D

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 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
  4 31  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 22 43  1  0  0  0  0
 19 42  1  0  0  0  0
 18 41  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])C2=C1OC([H])([H])O2)C([H])([H])[C@]1([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/C20H20O7/c1-22-16-8-15-17(20(24-3)19(16)23-2)18(21)12(9-25-15)6-11-4-5-13-14(7-11)27-10-26-13/h4-5,7-8,12H,6,9-10H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
SOHYOYAZJUPKIH-LBPRGKRZSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.924522841702704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.5831424146666664

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.618832221484702

> <JCHEM_PKA_STRONGEST_BASIC>
-4.19031762496449

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
95.49130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-5,6,7-trimethoxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -6.1443   -3.8167    1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -4.7562    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -4.2684    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -2.9349    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.5384    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -3.4699    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -4.8092    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -5.7664   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -6.0554   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -5.2047    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -6.5224    0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -7.2397    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -2.9804   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -3.6583   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.5944    0.4557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5808   -1.0530   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    0.2836    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    0.3739    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    1.6031    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    2.7188    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    2.6412   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    1.4437   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    3.8531   -0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    4.7007    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    3.9887    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -0.7378    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -1.2059    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582   -3.0854    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0685   -4.3660    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393   -3.3229    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -2.1740    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -6.6783   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -6.6199   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -5.1444   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -8.2774    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -7.2393    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -6.8359    2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -1.6901    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -0.9826   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.7601   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.5222    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    1.6771    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    1.4151   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    5.4725    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.1884   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    0.2952    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -0.7077   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  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 27  1  0
 15 16  1  0
  6 13  1  0
 16 17  1  0
 13 15  1  0
 17 22  2  0
 22 21  1  0
 15 26  1  0
 20 19  1  0
 26 27  1  0
 19 18  2  0
 18 17  1  0
  5  6  1  0
 15 38  1  1
 20 21  2  0
  3  2  1  0
  7 10  1  0
  2  1  1  0
  6  7  2  0
 10 11  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  4 31  1  0
 26 46  1  0
 26 47  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 16 39  1  0
 16 40  1  0
 22 43  1  0
 19 42  1  0
 18 41  1  0
 24 44  1  0
 24 45  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      -6.144  -3.817   1.948  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.165  -4.756   1.525  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.940  -4.268   1.154  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.544  -2.935   1.261  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.267  -2.538   0.848  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.358  -3.470   0.333  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.747  -4.809   0.213  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.864  -5.766  -0.218  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.078  -6.055  -1.601  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.023  -5.205   0.649  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.402  -6.522   0.523  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.064  -7.240   1.710  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.007  -2.980  -0.044  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.771  -3.658  -0.705  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.350  -1.594   0.456  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.581  -1.053  -0.286  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.058   0.284   0.235  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.668   0.374   1.507  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.106   1.603   2.010  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.924   2.719   1.224  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.336   2.641  -0.016  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.895   1.444  -0.540  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.251   3.853  -0.628  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.864   4.701   0.367  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.284   3.989   1.549  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.888  -0.738   0.232  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.991  -1.206   1.015  0.00  0.00           O+0
HETATM   28  H   UNK     0      -6.358  -3.085   1.161  0.00  0.00           H+0
HETATM   29  H   UNK     0      -7.069  -4.366   2.152  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.839  -3.323   2.876  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.207  -2.174   1.662  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.246  -6.678  -1.944  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.004  -6.620  -1.745  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.092  -5.144  -2.210  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.384  -8.277   1.576  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.983  -7.239   1.883  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.588  -6.836   2.584  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.562  -1.690   1.529  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.371  -0.983  -1.362  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.417  -1.760  -0.200  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.810  -0.522   2.109  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.575   1.677   2.984  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.439   1.415  -1.524  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.143   5.473   0.661  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.739   5.188  -0.079  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.710   0.295   0.547  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.188  -0.708  -0.824  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4   27    6                                                  
CONECT    6   13    5    7                                                  
CONECT    7    8   10    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   32   33   34                                             
CONECT   10    3    7   11                                                  
CONECT   11   12   10                                                       
CONECT   12   11   35   36   37                                             
CONECT   13   14    6   15                                                  
CONECT   14   13                                                            
CONECT   15   16   13   26   38                                             
CONECT   16   15   17   39   40                                             
CONECT   17   16   22   18                                                  
CONECT   18   19   17   41                                                  
CONECT   19   20   18   42                                                  
CONECT   20   19   21   25                                                  
CONECT   21   22   20   23                                                  
CONECT   22   17   21   43                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   44   45                                             
CONECT   25   24   20                                                       
CONECT   26   15   27   46   47                                             
CONECT   27    5   26                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
   -6.1443   -3.8167    1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -4.7562    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -4.2684    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -2.9349    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.5384    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -3.4699    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -4.8092    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -5.7664   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -6.0554   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -5.2047    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -6.5224    0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -7.2397    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -2.9804   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -3.6583   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.5944    0.4557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5808   -1.0530   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    0.2836    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    0.3739    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    1.6031    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    2.7188    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    2.6412   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    1.4437   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    3.8531   -0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    4.7007    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    3.9887    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -0.7378    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -1.2059    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582   -3.0854    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0685   -4.3660    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393   -3.3229    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -2.1740    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -6.6783   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -6.6199   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -5.1444   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -8.2774    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -7.2393    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -6.8359    2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -1.6901    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -0.9826   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.7601   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.5222    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    1.6771    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    1.4151   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    5.4725    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.1884   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    0.2952    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -0.7077   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  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 27  1  0
 15 16  1  0
  6 13  1  0
 16 17  1  0
 13 15  1  0
 17 22  2  0
 22 21  1  0
 15 26  1  0
 20 19  1  0
 26 27  1  0
 19 18  2  0
 18 17  1  0
  5  6  1  0
 15 38  1  1
 20 21  2  0
  3  2  1  0
  7 10  1  0
  2  1  1  0
  6  7  2  0
 10 11  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  4 31  1  0
 26 46  1  0
 26 47  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 16 39  1  0
 16 40  1  0
 22 43  1  0
 19 42  1  0
 18 41  1  0
 24 44  1  0
 24 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₇

Average Mass

372.3730 Da

Monoisotopic Mass

372.12090 Da

IUPAC Name

(3S)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(3S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-5,6,7-trimethoxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C2=C1OC([H])([H])O2)C([H])([H])[C@]1([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/C20H20O7/c1-22-16-8-15-17(20(24-3)19(16)23-2)18(21)12(9-25-15)6-11-4-5-13-14(7-11)27-10-26-13/h4-5,7-8,12H,6,9-10H2,1-3H3/t12-/m0/s1

InChI Key

SOHYOYAZJUPKIH-LBPRGKRZSA-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 homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavans

Direct Parent

Homoisoflavanones

Alternative Parents

Substituents

Homoisoflavanone
Chromone
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
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	2.98	ALOGPS
logP	2.58	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.62	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.49 m³·mol⁻¹	ChemAxon
Polarizability	38.92 Å³	ChemAxon
Number of Rings	4	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

30811311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71713109

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Langat L, Langat MK, Wetschnig W, Knirsch W, Mulholland DA: Antiproliferative Bufadienolides from the Bulbs of Drimia altissima. J Nat Prod. 2021 Mar 26;84(3):608-615. doi: 10.1021/acs.jnatprod.0c01079. Epub 2021 Jan 21. [PubMed:33478223 ]
Dai, Y., et al. (2013). Dai, Y., et al, J. Nat. Prod. 76, 865 (2013). J. Nat. Prod..

Showing NP-Card for urgineanin E (NP0043380)

MOL for NP0043380 (urgineanin E)

3D MOL for NP0043380 (urgineanin E)

3D SDF for NP0043380 (urgineanin E)

3D-SDF for NP0043380 (urgineanin E)

PDB for NP0043380 (urgineanin E)

3D PDB for NP0043380 (urgineanin E)

SMILES for NP0043380 (urgineanin E)

INCHI for NP0043380 (urgineanin E)

Structure for NP0043380 (urgineanin E)

3D Structure for NP0043380 (urgineanin E)