NP-MRD: Showing NP-Card for (2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone (NP0020582)

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Record Information

Version

2.0

Created at

2021-01-06 05:59:15 UTC

Updated at

2021-07-15 17:34:03 UTC

NP-MRD ID

NP0020582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone

Provided By

NPAtlas

Description

(2''S)-5'-lavandulyl-2'-methoxy-2,4,4',6'-tetrahydroxylchalcone belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. (2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone is found in Sophora angustifolia, Sophora flavescens and Streptomyces. (2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone was first documented in 2019 (PMID: 31510079). Based on a literature review very few articles have been published on (2''S)-5'-lavandulyl-2'-methoxy-2,4,4',6'-tetrahydroxylchalcone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120363D          

 62 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242120363D          

 62 63  0  0  0  0            999 V2000
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   -3.0106   -0.3899   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6412    2.0413    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.2764   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.2316   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 26 28  1  0  0  0  0
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 31 32  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  6  0  0  0
  5 39  1  0  0  0  0
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  8 42  1  0  0  0  0
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 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2OC([H])([H])[H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9-/t18-/m0/s1

> <INCHI_KEY>
PIAPWPAWQGDOMN-SFHVURJKSA-N

> <FORMULA>
C26H30O6

> <MOLECULAR_WEIGHT>
438.52

> <EXACT_MASS>
438.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.43172472501184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-1-{2,4-dihydroxy-6-methoxy-3-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]phenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
6.457058132666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.524443874094636

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.447412499934833

> <JCHEM_PKA_STRONGEST_BASIC>
-4.886110309648625

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
128.18429999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-1-{2,4-dihydroxy-6-methoxy-3-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]phenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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   -1.3107   -2.2316   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  6  7  2  3
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  4 10  1  0
 10 11  1  0
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 29 30  1  0
 18 31  2  0
 31 32  1  0
 31 11  1  0
 29 23  1  0
  1 33  1  0
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  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
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  5 40  1  0
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 30 61  1  0
 32 62  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.268  -1.373  -2.007  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.619  -1.614  -0.888  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.230  -2.467   0.150  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.253  -1.033  -0.622  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.427  -0.126   0.574  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.426   0.954   0.259  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.073   2.211   0.381  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.055   3.285   0.071  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.717   2.634   0.824  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.319  -2.165  -0.438  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.913  -1.838  -0.176  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.511  -1.578   1.112  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.429  -1.664   2.132  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.789  -1.238   1.393  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.753  -1.145   0.382  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.035  -0.827   0.760  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.362  -0.587   2.097  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.391  -1.392  -0.927  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.324  -1.528  -1.983  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.771  -2.251  -2.996  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.634  -1.143  -2.289  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.588  -0.374  -1.997  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.897   0.690  -1.085  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.954   1.502  -0.482  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.303   2.477   0.407  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.630   2.671   0.723  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.010   3.652   1.622  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.590   1.888   0.147  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.221   0.927  -0.732  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.233   0.148  -1.299  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.030  -1.742  -1.163  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.371  -1.999  -2.467  0.00  0.00           O+0
HETATM   33  H   UNK     0      -6.246  -1.792  -2.177  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.826  -0.753  -2.766  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.645  -3.367   0.400  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.380  -1.926   1.109  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.215  -2.832  -0.247  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.011  -0.390  -1.501  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.845  -0.645   1.458  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.465   0.413   0.795  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.430   0.718  -0.067  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.830   3.263   0.858  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.594   4.289   0.027  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.507   3.013  -0.915  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.925   2.379   0.098  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.662   3.732   0.991  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.437   2.177   1.808  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.402  -2.929  -1.232  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.735  -2.739   0.477  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.131  -1.473   3.075  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.109  -1.032   2.406  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.772   0.299   2.433  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.434  -0.321   2.149  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.156  -1.435   2.772  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.021  -1.845  -3.208  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.516  -0.572  -2.695  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.912   1.339  -0.766  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.555   3.111   0.878  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.379   4.276   2.095  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.641   2.041   0.396  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.201   0.276  -1.081  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.311  -2.232  -2.678  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    2    5   10   38                                             
CONECT    5    4    6   39   40                                             
CONECT    6    5    7   41                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   42   43   44                                             
CONECT    9    7   45   46   47                                             
CONECT   10    4   11   48   49                                             
CONECT   11   10   12   31                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   50                                                       
CONECT   14   12   15   51                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   52   53   54                                             
CONECT   18   15   19   31                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   55                                                  
CONECT   22   21   23   56                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   59                                                       
CONECT   28   26   29   60                                                  
CONECT   29   28   30   23                                                  
CONECT   30   29   61                                                       
CONECT   31   18   32   11                                                  
CONECT   32   31   62                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   30                                                            
CONECT   62   32                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
   -5.2677   -1.3729   -2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190   -1.6142   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -2.4669    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -1.0331   -0.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4272   -0.1261    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    0.9538    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730    2.2106    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547    3.2846    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    2.6335    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -2.1651   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.8377   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -1.5776    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.6642    2.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -1.2383    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -1.1447    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -0.8268    0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -0.5873    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.3917   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -1.5282   -1.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -2.2508   -2.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -1.1426   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -0.3739   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.6903   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    1.5025   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    2.4772    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    2.6705    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    3.6524    1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    1.8881    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    0.9268   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    0.1484   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -1.7422   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.9990   -2.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460   -1.7920   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -0.7531   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -3.3674    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795   -1.9260    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -2.8316   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.3899   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449   -0.6448    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    0.4130    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300    0.7178   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303    3.2625    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    4.2894    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    3.0134   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    2.3786    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    3.7321    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    2.1769    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -2.9290   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -2.7385    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -1.4728    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -1.0320    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718    0.2989    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -0.3212    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -1.4349    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -1.8449   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -0.5717   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    1.3386   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    3.1113    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    4.2762    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    2.0413    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.2764   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.2316   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 18 31  2  0
 31 32  1  0
 31 11  1  0
 29 23  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
  5 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
 32 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₆

Average Mass

438.5200 Da

Monoisotopic Mass

438.20424 Da

IUPAC Name

(2Z)-1-{2,4-dihydroxy-6-methoxy-3-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]phenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

Traditional Name

(2Z)-1-{2,4-dihydroxy-6-methoxy-3-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]phenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C[C@H](CC=C(C)C)C(C)=C)C(O)=C1C(=O)C=CC1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/t18-/m0/s1

InChI Key

PIAPWPAWQGDOMN-SFHVURJKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Sophora angustifolia	Plant	KNApSAcK
Sophora flavescens	Plant	KNApSAcK
Streptomyces	NPAtlas	31510079

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Monoterpenoid
Monocyclic monoterpenoid
Methoxyphenol
Aromatic monoterpenoid
Phenoxy compound
Methoxybenzene
Aryl ketone
Styrene
Resorcinol
Phenol ether
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.71	ALOGPS
logP	6.46	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.45	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	128.18 m³·mol⁻¹	ChemAxon
Polarizability	48.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026641

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

146683064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao DD, Trinh TTV, Mai HDT, Vu VN, Le HM, Thi QV, Nguyen MA, Duong TT, Tran DT, Chau VM, Ma R, Shetye G, Cho S, Murphy BT, Pham VC: Antimicrobial Lavandulylated Flavonoids from a Sponge-Derived Streptomyces sp. G248 in East Vietnam Sea. Mar Drugs. 2019 Sep 10;17(9). pii: md17090529. doi: 10.3390/md17090529. [PubMed:31510079 ]

Showing NP-Card for (2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone (NP0020582)

MOL for NP0020582 ((2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone)

3D MOL for NP0020582 ((2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone)

3D SDF for NP0020582 ((2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone)

3D-SDF for NP0020582 ((2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone)

PDB for NP0020582 ((2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone)

3D PDB for NP0020582 ((2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone)

SMILES for NP0020582 ((2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone)

INCHI for NP0020582 ((2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone)

Structure for NP0020582 ((2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone)

3D Structure for NP0020582 ((2′′S)-5′-lavandulyl-2′-methoxy-2,4,4′,6′-tetrahydroxylchalcone)