NP-MRD: Showing NP-Card for (2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate (NP0035223)

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Record Information

Version

2.0

Created at

2021-06-20 18:43:44 UTC

Updated at

2021-06-30 00:06:05 UTC

NP-MRD ID

NP0035223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate

Provided By

JEOL Database JEOL Logo

Description

(2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate is found in Apis mellifera. (2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate was first documented in 2010 (Li, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120433D          

 49 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306202120433D          

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 15 16  1  0  0  0  0
 11  9  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  1  0  0  0  0
 12 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 21 20  1  0  0  0  0
  7  5  1  0  0  0  0
 19 11  1  0  0  0  0
  5  6  2  0  0  0  0
 21 22  1  0  0  0  0
  5  3  1  0  0  0  0
  3  4  1  0  0  0  0
  8  7  1  0  0  0  0
  3  2  1  0  0  0  0
 14 12  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
 14 39  1  0  0  0  0
 18 43  1  0  0  0  0
  8 37  1  1  0  0  0
 21 44  1  6  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 13 38  1  0  0  0  0
  3 33  1  6  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  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>
NP0035223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@]([H])(C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C2=O)=C([H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-4-12(2)21(24)27-20-18(23)17-15(22)10-14(25-3)11-16(17)26-19(20)13-8-6-5-7-9-13/h5-12,19-20,22H,4H2,1-3H3/t12-,19+,20-/m0/s1

> <INCHI_KEY>
JAOSOUFNEUGWHA-KNMUDHKVSA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.401

> <EXACT_MASS>
370.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.42148831496386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.698625168

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.979151795930118

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.560842052590596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.60866914269041

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
98.08330000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-3-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.5763   -1.9024   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.4452    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.4631   -0.8413 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7076    1.8766   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    0.5349   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.0394    0.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -0.0671   -1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -0.0422   -0.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1814    1.2065   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    2.2256   -1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    1.1691   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    2.3182   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    3.5391   -1.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879    2.2648   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    1.0570   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8002    0.8652   -1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6101    2.0069   -1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -0.0932   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.0437   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -1.2234   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -1.2389   -1.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3225   -2.5541   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -3.3145   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -4.5071   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -4.9529    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -4.2081    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -3.0155    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -2.2815   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -2.0274    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -2.5213    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552   -0.3899   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.1008    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    0.0620   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    2.5265   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    2.3269    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980    1.8702   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -0.0230    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    3.4336   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    3.1811   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4187    2.4100   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677    2.7723   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6565    1.6888   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -1.0367   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -1.2250   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -2.9819   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -5.0884   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -5.8816    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -4.5564    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -2.4502    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0
 12 11  2  0
 15 14  2  0
 24 25  2  0
 19 18  2  0
 25 26  1  0
 18 15  1  0
 26 27  2  0
 27 22  1  0
 19 20  1  0
 15 16  1  0
 11  9  1  0
 16 17  1  0
  9  8  1  0
 12 13  1  0
  8 21  1  0
  9 10  2  0
 21 20  1  0
  7  5  1  0
 19 11  1  0
  5  6  2  0
 21 22  1  0
  5  3  1  0
  3  4  1  0
  8  7  1  0
  3  2  1  0
 14 12  1  0
  2  1  1  0
 23 24  1  0
 14 39  1  0
 18 43  1  0
  8 37  1  1
 21 44  1  6
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 13 38  1  0
  3 33  1  6
  4 34  1  0
  4 35  1  0
  4 36  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  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       4.576  -1.902  -0.013  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.019  -0.445   0.023  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.136   0.463  -0.841  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.708   1.877  -0.920  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.731   0.535  -0.274  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.438   1.039   0.801  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.852  -0.067  -1.122  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.483  -0.042  -0.694  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.181   1.206  -1.244  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.418   2.226  -1.585  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.650   1.169  -1.347  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.395   2.318  -1.630  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.821   3.539  -1.865  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.788   2.265  -1.678  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.446   1.057  -1.442  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.800   0.865  -1.451  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.610   2.007  -1.707  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.697  -0.093  -1.170  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.303  -0.044  -1.138  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.660  -1.223  -0.876  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.277  -1.239  -1.275  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.323  -2.554  -0.800  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.125  -3.314  -1.665  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.706  -4.507  -1.231  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.497  -4.953   0.072  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.705  -4.208   0.942  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.121  -3.015   0.511  0.00  0.00           C+0
HETATM   28  H   UNK     0       4.554  -2.281  -1.040  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.581  -2.027   0.424  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.272  -2.521   0.562  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.055  -0.390  -0.333  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.019  -0.101   1.064  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.090   0.062  -1.862  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.056   2.527  -1.515  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.803   2.327   0.074  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.698   1.870  -1.387  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.391  -0.023   0.400  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.842   3.434  -1.831  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.326   3.181  -1.897  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.419   2.410  -2.707  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.468   2.772  -0.937  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.657   1.689  -1.671  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.208  -1.037  -0.992  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.244  -1.225  -2.374  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.308  -2.982  -2.685  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.325  -5.088  -1.910  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.950  -5.882   0.409  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.539  -4.556   1.959  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.496  -2.450   1.207  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1   31   32                                             
CONECT    3    5    4    2   33                                             
CONECT    4    3   34   35   36                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    9   21    7   37                                             
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12    9   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   38                                                       
CONECT   14   15   12   39                                                  
CONECT   15   14   18   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   40   41   42                                             
CONECT   18   19   15   43                                                  
CONECT   19   18   20   11                                                  
CONECT   20   19   21                                                       
CONECT   21    8   20   22   44                                             
CONECT   22   23   27   21                                                  
CONECT   23   22   24   45                                                  
CONECT   24   25   23   46                                                  
CONECT   25   24   26   47                                                  
CONECT   26   25   27   48                                                  
CONECT   27   26   22   49                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    8                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
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
    4.5763   -1.9024   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.4452    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.4631   -0.8413 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7076    1.8766   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    0.5349   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.0394    0.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -0.0671   -1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -0.0422   -0.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1814    1.2065   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    2.2256   -1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    1.1691   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    2.3182   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    3.5391   -1.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879    2.2648   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    1.0570   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8002    0.8652   -1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6101    2.0069   -1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -0.0932   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.0437   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -1.2234   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -1.2389   -1.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3225   -2.5541   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -3.3145   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -4.5071   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -4.9529    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -4.2081    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -3.0155    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -2.2815   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -2.0274    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -2.5213    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552   -0.3899   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.1008    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    0.0620   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    2.5265   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    2.3269    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980    1.8702   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -0.0230    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    3.4336   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    3.1811   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4187    2.4100   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677    2.7723   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6565    1.6888   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -1.0367   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -1.2250   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -2.9819   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -5.0884   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -5.8816    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -4.5564    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -2.4502    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0
 12 11  2  0
 15 14  2  0
 24 25  2  0
 19 18  2  0
 25 26  1  0
 18 15  1  0
 26 27  2  0
 27 22  1  0
 19 20  1  0
 15 16  1  0
 11  9  1  0
 16 17  1  0
  9  8  1  0
 12 13  1  0
  8 21  1  0
  9 10  2  0
 21 20  1  0
  7  5  1  0
 19 11  1  0
  5  6  2  0
 21 22  1  0
  5  3  1  0
  3  4  1  0
  8  7  1  0
  3  2  1  0
 14 12  1  0
  2  1  1  0
 23 24  1  0
 14 39  1  0
 18 43  1  0
  8 37  1  1
 21 44  1  6
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 13 38  1  0
  3 33  1  6
  4 34  1  0
  4 35  1  0
  4 36  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₆

Average Mass

370.4010 Da

Monoisotopic Mass

370.14164 Da

IUPAC Name

(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl (2S)-2-methylbutanoate

Traditional Name

(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-3-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(O[C@]([H])(C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C2=O)=C([H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C21H22O6/c1-4-12(2)21(24)27-20-18(23)17-15(22)10-14(25-3)11-16(17)26-19(20)13-8-6-5-7-9-13/h5-12,19-20,22H,4H2,1-3H3/t12-,19+,20-/m0/s1

InChI Key

JAOSOUFNEUGWHA-KNMUDHKVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apis mellifera	JEOL database	Li, F., et al, J. Nat. Prod. 73, 623 (2010)

Chemical Taxonomy

Classification

Not classified

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	4.22	ALOGPS
logP	4.7	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.08 m³·mol⁻¹	ChemAxon
Polarizability	39.42 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

Not Available

References

General References

Li, F., et al. (2010). Li, F., et al, J. Nat. Prod. 73, 623 (2010). J. Nat. Prod..

Showing NP-Card for (2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate (NP0035223)

MOL for NP0035223 ((2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate)

3D MOL for NP0035223 ((2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate)

3D SDF for NP0035223 ((2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate)

3D-SDF for NP0035223 ((2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate)

PDB for NP0035223 ((2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate)

3D PDB for NP0035223 ((2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate)

SMILES for NP0035223 ((2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate)

INCHI for NP0035223 ((2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate)

Structure for NP0035223 ((2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate)

3D Structure for NP0035223 ((2R,3R)-3,5-dihydroxy-7-methoxyflavanone 3-(2-methyl)butyrate)