NP-MRD: Showing NP-Card for urgineanin A (NP0043377)

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Record Information

Version

1.0

Created at

2021-06-21 00:48:08 UTC

Updated at

2021-06-30 00:19:01 UTC

NP-MRD ID

NP0043377

Secondary Accession Numbers

None

Natural Product Identification

Common Name

urgineanin A

Provided By

JEOL Database JEOL Logo

Description

(+)-Urgineanin A 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 A 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 A (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 23659371).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

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 24  8  1  0  0  0  0
  6  5  2  0  0  0  0
  8 10  1  0  0  0  0
  5  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  3  2  0  0  0  0
 12 23  1  0  0  0  0
  3 27  1  0  0  0  0
 14 15  1  0  0  0  0
 27 26  2  0  0  0  0
 26  6  1  0  0  0  0
 20 17  1  0  0  0  0
  8  9  1  1  0  0  0
 15 16  1  0  0  0  0
  3  2  1  0  0  0  0
 23 20  2  0  0  0  0
  2  1  1  0  0  0  0
 13 38  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  5 32  1  0  0  0  0
  4 31  1  0  0  0  0
 27 49  1  0  0  0  0
 26 48  1  0  0  0  0
  9 35  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
M  END
> <DATABASE_ID>
NP0043377

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-23-13-7-5-12(6-8-13)10-20(22)11-27-14-9-15(24-2)17(25-3)18(26-4)16(14)19(20)21/h5-9,22H,10-11H2,1-4H3/t20-/m1/s1

> <INCHI_KEY>
XPJYOBQMHUPHPG-HXUWFJFHSA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.389

> <EXACT_MASS>
374.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.02159452027371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.0548125583333325

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.039696940194872

> <JCHEM_PKA_STRONGEST_BASIC>
-4.093636558358761

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
97.58760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.6007   -3.9950   -6.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -2.8592   -6.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -2.3874   -5.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -2.9179   -4.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541   -2.3345   -3.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -1.2142   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.5913   -1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.4005   -0.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2024   -2.5616   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -1.8239   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.7090   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    0.2492    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    1.1196    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    2.1502    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    3.0497    2.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    2.8404    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    2.3117    2.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    3.3153    3.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    4.5015    2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.4289    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    1.6571    2.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    1.0877    4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.4035    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.5269    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -0.6127    1.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -0.6864   -3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.2707   -4.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -4.8625   -6.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -3.7758   -7.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -4.2429   -7.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -3.7857   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -2.7685   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.4631   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    0.4274   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.2628    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -2.4995   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -2.4009    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109    0.9633    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.9617    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    1.8613    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    3.6044    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    4.3421    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    4.8668    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    5.2727    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    1.1403    4.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    1.6561    4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.0346    4.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    0.1796   -3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.8522   -5.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 17 14  2  0
 18 19  1  0
 20 21  1  0
 14 13  1  0
 21 22  1  0
 13 12  2  0
 24 25  2  0
 12 11  1  0
  8  7  1  0
 23 24  1  0
  7  6  1  0
 24  8  1  0
  6  5  2  0
  8 10  1  0
  5  4  1  0
 10 11  1  0
  4  3  2  0
 12 23  1  0
  3 27  1  0
 14 15  1  0
 27 26  2  0
 26  6  1  0
 20 17  1  0
  8  9  1  1
 15 16  1  0
  3  2  1  0
 23 20  2  0
  2  1  1  0
 13 38  1  0
 10 36  1  0
 10 37  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
  7 33  1  0
  7 34  1  0
  5 32  1  0
  4 31  1  0
 27 49  1  0
 26 48  1  0
  9 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  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      -0.601  -3.995  -6.933  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.043  -2.859  -6.369  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.461  -2.387  -5.188  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.542  -2.918  -4.486  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.954  -2.334  -3.283  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.292  -1.214  -2.765  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.731  -0.591  -1.459  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.362  -1.401  -0.198  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.202  -2.562  -0.096  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.100  -1.824  -0.095  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.994  -0.709  -0.131  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.710   0.249   0.809  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.765   1.120   1.104  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.593   2.150   2.029  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.561   3.050   2.390  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.873   2.840   1.885  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.336   2.312   2.633  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.151   3.315   3.557  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.301   4.502   2.903  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.722   1.429   2.355  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.950   1.657   2.921  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.012   1.088   4.229  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.540   0.404   1.421  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.629  -0.527   1.024  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.696  -0.613   1.629  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.207  -0.686  -3.474  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.202  -1.271  -4.675  0.00  0.00           C+0
HETATM   28  H   UNK     0      -0.523  -4.862  -6.269  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.645  -3.776  -7.178  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.085  -4.243  -7.865  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.086  -3.786  -4.842  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.796  -2.769  -2.747  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.822  -0.463  -1.504  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.326   0.427  -1.401  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.018  -2.263   0.359  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.370  -2.499  -0.915  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.284  -2.401   0.823  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.711   0.963   0.594  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.898   2.962   0.797  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.262   1.861   2.184  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.524   3.604   2.320  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.266   4.342   2.410  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.438   4.867   2.182  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.436   5.273   3.667  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.051   1.140   4.568  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.398   1.656   4.935  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.709   0.035   4.228  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.333   0.180  -3.099  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.047  -0.852  -5.217  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    4   27    2                                                  
CONECT    4    5    3   31                                                  
CONECT    5    6    4   32                                                  
CONECT    6    7    5   26                                                  
CONECT    7    8    6   33   34                                             
CONECT    8    7   24   10    9                                             
CONECT    9    8   35                                                       
CONECT   10    8   11   36   37                                             
CONECT   11   12   10                                                       
CONECT   12   13   11   23                                                  
CONECT   13   14   12   38                                                  
CONECT   14   17   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   39   40   41                                             
CONECT   17   18   14   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   42   43   44                                             
CONECT   20   21   17   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   45   46   47                                             
CONECT   23   24   12   20                                                  
CONECT   24   25   23    8                                                  
CONECT   25   24                                                            
CONECT   26   27    6   48                                                  
CONECT   27    3   26   49                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   13                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
   -0.6007   -3.9950   -6.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -2.8592   -6.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -2.3874   -5.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -2.9179   -4.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541   -2.3345   -3.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -1.2142   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.5913   -1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.4005   -0.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2024   -2.5616   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -1.8239   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.7090   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    0.2492    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    1.1196    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    2.1502    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    3.0497    2.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    2.8404    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    2.3117    2.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    3.3153    3.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    4.5015    2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.4289    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    1.6571    2.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    1.0877    4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.4035    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.5269    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -0.6127    1.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -0.6864   -3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.2707   -4.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -4.8625   -6.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -3.7758   -7.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -4.2429   -7.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -3.7857   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -2.7685   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.4631   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    0.4274   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.2628    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -2.4995   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -2.4009    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109    0.9633    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.9617    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    1.8613    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    3.6044    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    4.3421    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    4.8668    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    5.2727    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    1.1403    4.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    1.6561    4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.0346    4.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    0.1796   -3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.8522   -5.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 17 14  2  0
 18 19  1  0
 20 21  1  0
 14 13  1  0
 21 22  1  0
 13 12  2  0
 24 25  2  0
 12 11  1  0
  8  7  1  0
 23 24  1  0
  7  6  1  0
 24  8  1  0
  6  5  2  0
  8 10  1  0
  5  4  1  0
 10 11  1  0
  4  3  2  0
 12 23  1  0
  3 27  1  0
 14 15  1  0
 27 26  2  0
 26  6  1  0
 20 17  1  0
  8  9  1  1
 15 16  1  0
  3  2  1  0
 23 20  2  0
  2  1  1  0
 13 38  1  0
 10 36  1  0
 10 37  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
  7 33  1  0
  7 34  1  0
  5 32  1  0
  4 31  1  0
 27 49  1  0
 26 48  1  0
  9 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₇

Average Mass

374.3890 Da

Monoisotopic Mass

374.13655 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H22O7/c1-23-13-7-5-12(6-8-13)10-20(22)11-27-14-9-15(24-2)17(25-3)18(26-4)16(14)19(20)21/h5-9,22H,10-11H2,1-4H3/t20-/m1/s1

InChI Key

XPJYOBQMHUPHPG-HXUWFJFHSA-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
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Benzenoid
Acyloin
Monocyclic benzene moiety
Tertiary alcohol
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	1.92	ALOGPS
logP	2.05	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.59 m³·mol⁻¹	ChemAxon
Polarizability	39.02 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	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

29355852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71712960

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 ]
Dai Y, Harinantenaina L, Brodie PJ, Goetz M, Shen Y, TenDyke K, Kingston DG: Antiproliferative Homoisoflavonoids and Bufatrienolides from Urginea depressa. J Nat Prod. 2013 May 24;76(5):865-72. doi: 10.1021/np300900a. Epub 2013 May 9. [PubMed:23659371 ]
Dai, Y., et al. (2013). Dai, Y., et al, J. Nat. Prod. 76, 865 (2013). J. Nat. Prod..

Showing NP-Card for urgineanin A (NP0043377)

MOL for NP0043377 (urgineanin A)

3D MOL for NP0043377 (urgineanin A)

3D SDF for NP0043377 (urgineanin A)

3D-SDF for NP0043377 (urgineanin A)

PDB for NP0043377 (urgineanin A)

3D PDB for NP0043377 (urgineanin A)

SMILES for NP0043377 (urgineanin A)

INCHI for NP0043377 (urgineanin A)

Structure for NP0043377 (urgineanin A)

3D Structure for NP0043377 (urgineanin A)