NP-MRD: Showing NP-Card for (-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone (NP0031999)

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Record Information

Version

2.0

Created at

2021-06-19 22:55:26 UTC

Updated at

2021-06-30 00:00:56 UTC

NP-MRD ID

NP0031999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone

Provided By

JEOL Database JEOL Logo

Description

2Alpha-(3,4-Dimethoxyphenyl)-6-methoxy-3,4-dihydro-2H-furo[2,3-h]-1-benzopyran-4-one belongs to the class of organic compounds known as furanoflavonoids and dihydrofuranoflavonoids. These are flavonoids possessing a furan (or dihydrofuran) ring fused to the benzopyran moiety of the flavonoid skeleton. (-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone is found in Millettia erythrocalyx. (-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone was first documented in 2006 (Sritularak, B., et al.). Based on a literature review very few articles have been published on 2alpha-(3,4-Dimethoxyphenyl)-6-methoxy-3,4-dihydro-2H-furo[2,3-h]-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100553D          

 44 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100553D          

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M  END
> <DATABASE_ID>
NP0031999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(O1)C(OC([H])([H])[H])=C([H])C1=C2O[C@]([H])(C2=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-22-15-5-4-11(8-17(15)23-2)16-10-14(21)13-9-18(24-3)20-12(6-7-25-20)19(13)26-16/h4-9,16H,10H2,1-3H3/t16-/m0/s1

> <INCHI_KEY>
OBIYEOXVXASSGF-INIZCTEOSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.78569403611294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12S)-12-(3,4-dimethoxyphenyl)-7-methoxy-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-10-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.781913618999999

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.989631119883828

> <JCHEM_PKA_STRONGEST_BASIC>
-2.900564379051703

> <JCHEM_POLAR_SURFACE_AREA>
67.13000000000001

> <JCHEM_REFRACTIVITY>
93.5778

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12S)-12-(3,4-dimethoxyphenyl)-7-methoxy-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -5.9929   -2.8245    3.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -3.1493    2.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -2.1670    2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -0.8688    2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    0.0682    2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.2758    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.7625    1.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3309    1.3811   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    2.4127   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    3.4087   -1.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    2.1457   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    3.0169   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    2.7687   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    3.5441   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    4.7122   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    1.6053    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    1.1649    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.0115    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.3047    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    0.7220    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.0002    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    0.1323    0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -1.5799    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -2.5270    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -3.8178    0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -4.2415   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6175   -3.7158    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -2.5555    4.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211   -2.0294    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.5523    3.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    1.0716    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    1.5306    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.8674   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.6413   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    3.8881   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    4.4566   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    5.2128   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    5.4094   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.4546    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   -1.1660    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -1.8355    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -5.2956   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -3.6813   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -4.1668    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0
 18 17  1  0
 17 16  1  0
 21 11  2  0
  9 10  2  0
 21 22  1  0
 13 14  1  0
 11  9  1  0
 14 15  1  0
  9  8  1  0
  7  6  1  0
  8  7  1  0
  6  5  2  0
  7 22  1  0
  5  4  1  0
 16 20  2  0
  4  3  2  0
 16 13  1  0
  3 24  1  0
 24 23  2  0
 23  6  1  0
 13 12  2  0
 24 25  1  0
 12 11  1  0
  3  2  1  0
 21 20  1  0
  2  1  1  0
 20 19  1  0
 25 26  1  0
 12 35  1  0
  8 33  1  0
  8 34  1  0
  7 32  1  1
 19 40  1  0
 18 39  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
  5 31  1  0
  4 30  1  0
 23 41  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 42  1  0
 26 43  1  0
 26 44  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      -5.993  -2.825   3.265  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.928  -3.149   2.384  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.012  -2.167   2.101  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.059  -0.869   2.618  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.081   0.068   2.273  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.035  -0.276   1.409  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.997   0.763   1.024  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.331   1.381  -0.325  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.285   2.413  -0.639  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.525   3.409  -1.314  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.083   2.146  -0.145  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.130   3.017  -0.483  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.443   2.769  -0.062  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.534   3.544  -0.332  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.323   4.712  -1.114  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.627   1.605   0.700  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.817   1.165   1.205  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.569   0.012   1.876  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.233  -0.305   1.816  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.611   0.722   1.054  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.298   1.000   0.635  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.294   0.132   0.984  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.993  -1.580   0.885  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.967  -2.527   1.227  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.991  -3.818   0.758  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.915  -4.242  -0.066  0.00  0.00           C+0
HETATM   27  H   UNK     0      -6.617  -3.716   3.378  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.616  -2.555   4.258  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.621  -2.029   2.851  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.848  -0.552   3.292  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.148   1.072   2.690  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.965   1.531   1.811  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.312   1.867  -0.296  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.325   0.641  -1.134  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.896   3.888  -1.090  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.953   4.457  -2.113  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.288   5.213  -1.235  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.647   5.409  -0.608  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.431  -0.455   2.334  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.758  -1.166   2.264  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.184  -1.835   0.209  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.077  -5.296  -0.311  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.895  -3.681  -1.006  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.958  -4.167   0.462  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    4   24    2                                                  
CONECT    4    5    3   30                                                  
CONECT    5    6    4   31                                                  
CONECT    6    7    5   23                                                  
CONECT    7    6    8   22   32                                             
CONECT    8    9    7   33   34                                             
CONECT    9   10   11    8                                                  
CONECT   10    9                                                            
CONECT   11   21    9   12                                                  
CONECT   12   13   11   35                                                  
CONECT   13   14   16   12                                                  
CONECT   14   13   15                                                       
CONECT   15   14   36   37   38                                             
CONECT   16   17   20   13                                                  
CONECT   17   18   16                                                       
CONECT   18   19   17   39                                                  
CONECT   19   18   20   40                                                  
CONECT   20   16   21   19                                                  
CONECT   21   11   22   20                                                  
CONECT   22   21    7                                                       
CONECT   23   24    6   41                                                  
CONECT   24    3   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   42   43   44                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35   12                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   23                                                            
CONECT   42   26                                                            
CONECT   43   26                                                            
CONECT   44   26                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
   -5.9929   -2.8245    3.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -3.1493    2.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -2.1670    2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -0.8688    2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    0.0682    2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.2758    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.7625    1.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3309    1.3811   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    2.4127   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    3.4087   -1.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    2.1457   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    3.0169   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    2.7687   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    3.5441   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    4.7122   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    1.6053    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    1.1649    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.0115    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.3047    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    0.7220    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.0002    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    0.1323    0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -1.5799    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -2.5270    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -3.8178    0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -4.2415   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6175   -3.7158    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -2.5555    4.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211   -2.0294    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.5523    3.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    1.0716    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    1.5306    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.8674   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.6413   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    3.8881   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    4.4566   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    5.2128   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    5.4094   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.4546    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   -1.1660    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -1.8355    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -5.2956   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -3.6813   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -4.1668    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0
 18 17  1  0
 17 16  1  0
 21 11  2  0
  9 10  2  0
 21 22  1  0
 13 14  1  0
 11  9  1  0
 14 15  1  0
  9  8  1  0
  7  6  1  0
  8  7  1  0
  6  5  2  0
  7 22  1  0
  5  4  1  0
 16 20  2  0
  4  3  2  0
 16 13  1  0
  3 24  1  0
 24 23  2  0
 23  6  1  0
 13 12  2  0
 24 25  1  0
 12 11  1  0
  3  2  1  0
 21 20  1  0
  2  1  1  0
 20 19  1  0
 25 26  1  0
 12 35  1  0
  8 33  1  0
  8 34  1  0
  7 32  1  1
 19 40  1  0
 18 39  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
  5 31  1  0
  4 30  1  0
 23 41  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
2a-(3,4-Dimethoxyphenyl)-6-methoxy-3,4-dihydro-2H-furo[2,3-H]-1-benzopyran-4-one	Generator
2Α-(3,4-dimethoxyphenyl)-6-methoxy-3,4-dihydro-2H-furo[2,3-H]-1-benzopyran-4-one	Generator

Chemical Formula

C₂₀H₁₈O₆

Average Mass

354.3580 Da

Monoisotopic Mass

354.11034 Da

IUPAC Name

(12S)-12-(3,4-dimethoxyphenyl)-7-methoxy-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-10-one

Traditional Name

(12S)-12-(3,4-dimethoxyphenyl)-7-methoxy-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-10-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(O1)C(OC([H])([H])[H])=C([H])C1=C2O[C@]([H])(C2=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C([H])([H])C1=O

InChI Identifier

InChI=1S/C20H18O6/c1-22-15-5-4-11(8-17(15)23-2)16-10-14(21)13-9-18(24-3)20-12(6-7-25-20)19(13)26-16/h4-9,16H,10H2,1-3H3/t16-/m0/s1

InChI Key

OBIYEOXVXASSGF-INIZCTEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Millettia erythrocalyx	JEOL database	Sritularak, B., et al, Phytochemistry 67, 812 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoflavonoids and dihydrofuranoflavonoids. These are flavonoids possessing a furan (or dihydrofuran) ring fused to the benzopyran moiety of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Furanoflavonoids and dihydrofuranoflavonoids

Direct Parent

Furanoflavonoids and dihydrofuranoflavonoids

Alternative Parents

Substituents

Furanoflavonoid or dihydroflavonoid
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Flavanone
Flavan
Chromone
Chromane
Benzopyran
1-benzopyran
Dimethoxybenzene
O-dimethoxybenzene
Benzofuran
Anisole
Phenol ether
Methoxybenzene
Aryl alkyl ketone
Phenoxy compound
Aryl ketone
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Furan
Heteroaromatic compound
Ketone
Oxacycle
Ether
Organoheterocyclic compound
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	3.36	ALOGPS
logP	2.78	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	67.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.58 m³·mol⁻¹	ChemAxon
Polarizability	37.79 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102180460

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sritularak, B., et al. (2006). Sritularak, B., et al, Phytochemistry 67, 812 (2006). Phytochem..

Showing NP-Card for (-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone (NP0031999)

MOL for NP0031999 ((-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone)

3D MOL for NP0031999 ((-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone)

3D SDF for NP0031999 ((-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone)

3D-SDF for NP0031999 ((-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone)

PDB for NP0031999 ((-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone)

3D PDB for NP0031999 ((-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone)

SMILES for NP0031999 ((-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone)

INCHI for NP0031999 ((-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone)

Structure for NP0031999 ((-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone)

3D Structure for NP0031999 ((-)-(2S)-6,3',4'-trimethoxy-[2'',3'':7,8]-furanoflavanone)