NP-MRD: Showing NP-Card for justicidin B (NP0025048)

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Record Information

Version

2.0

Created at

2021-06-19 17:16:08 UTC

Updated at

2021-06-29 23:49:45 UTC

NP-MRD ID

NP0025048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

justicidin B

Provided By

JEOL Database JEOL Logo

Description

justicidin B is found in Linum leonii and Linum perenne. justicidin B was first documented in 2018 (PMID: 30041415). Based on a literature review very few articles have been published on 9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one (PMID: 32646001) (PMID: 34227447) (PMID: 33801525) (PMID: 32040861) (PMID: 31263419) (PMID: 29960023).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119163D          

 43 47  0  0  0  0            999 V2000
    3.4501   -4.1743   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466   -3.2666    0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -2.5632    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -2.3405    2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -1.6344    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -1.4493    4.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119163D          

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M  END
> <DATABASE_ID>
NP0025048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2OC([H])([H])OC2=C([H])C(=C1[H])C1=C2C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C2=C([H])C2=C1C(=O)OC2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3

> <INCHI_KEY>
RTDRYYULUYRTAN-UHFFFAOYSA-N

> <FORMULA>
C21H16O6

> <MOLECULAR_WEIGHT>
364.353

> <EXACT_MASS>
364.094688235

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68102697285637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.472543136333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.62364766346915

> <JCHEM_PKA_STRONGEST_BASIC>
-4.361928119280007

> <JCHEM_POLAR_SURFACE_AREA>
63.22

> <JCHEM_REFRACTIVITY>
96.91760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
justicidin B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.4501   -4.1743   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466   -3.2666    0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -2.5632    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -2.3405    2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -1.6344    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -1.4493    4.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -0.7543    4.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222   -0.2453    3.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -0.3977    2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    0.1597    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    1.4858    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    2.0280   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    1.2274   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.0609   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.6228    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -0.6793   -0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521    0.3837   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511    1.5828   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -1.1134    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -1.3317    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -2.0334    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -2.2144   -1.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -1.5803   -2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.4300    4.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697    1.0065    3.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.2968    5.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -0.4354    5.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -4.9635    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -4.6553   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926   -3.6731   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -2.7422    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -1.8452    4.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    2.1035    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    3.0450   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.6414    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    0.6278   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    0.0285   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.9292   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -0.4933   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -1.9896   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.7917   -3.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -1.3325    6.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    0.2061    6.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  7  8  2  0
  4  3  2  0
 19  9  2  0
 21 20  2  0
 20 19  1  0
  9  8  1  0
  8 24  1  0
 24 26  1  0
 26 27  1  0
 27  7  1  0
  7  6  1  0
 24 25  2  0
 10 11  2  0
 21 22  1  0
  6  5  2  0
 22 23  1  0
 11 12  1  0
  3  2  1  0
 12 13  2  0
  2  1  1  0
 14 13  1  0
 19  5  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
 21  3  1  0
 13 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
  6 32  1  0
  4 31  1  0
 20 38  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 27 42  1  0
 27 43  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 17 36  1  0
 17 37  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.450  -4.174  -0.170  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.447  -3.267   0.927  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.284  -2.563   1.120  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.986  -2.341   2.469  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.842  -1.634   2.862  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.577  -1.449   4.227  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.557  -0.754   4.603  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.422  -0.245   3.657  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.210  -0.398   2.285  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.157   0.160   1.307  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   1.486   0.835  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.882   2.028  -0.107  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.907   1.227  -0.559  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.071  -0.061  -0.109  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.218  -0.623   0.819  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.138  -0.679  -0.683  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.652   0.384  -1.512  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.851   1.583  -1.470  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.041  -1.113   1.875  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.302  -1.332   0.515  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.453  -2.033   0.126  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.827  -2.214  -1.179  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.058  -1.580  -2.193  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.513   0.430   4.368  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.470   1.006   3.895  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.256   0.297   5.706  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.045  -0.435   5.957  0.00  0.00           C+0
HETATM   28  H   UNK     0       4.173  -4.963   0.059  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.477  -4.655  -0.320  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.793  -3.673  -1.079  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.668  -2.742   3.217  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.249  -1.845   4.984  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.188   2.103   1.211  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.768   3.045  -0.464  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.375  -1.641   1.157  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.668   0.628  -1.180  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.696   0.029  -2.547  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.359  -0.929  -0.247  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.045  -0.493  -2.061  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.043  -1.990  -2.230  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.535  -1.792  -3.155  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.286  -1.333   6.534  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.351   0.206   6.508  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   21                                                  
CONECT    4    5    3   31                                                  
CONECT    5    4    6   19                                                  
CONECT    6    7    5   32                                                  
CONECT    7    8   27    6                                                  
CONECT    8    7    9   24                                                  
CONECT    9   19    8   10                                                  
CONECT   10   11   15    9                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13   34                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10   35                                                  
CONECT   16   17   14                                                       
CONECT   17   18   16   36   37                                             
CONECT   18   13   17                                                       
CONECT   19    9   20    5                                                  
CONECT   20   21   19   38                                                  
CONECT   21   20   22    3                                                  
CONECT   22   21   23                                                       
CONECT   23   22   39   40   41                                             
CONECT   24    8   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    7   42   43                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   15                                                            
CONECT   36   17                                                            
CONECT   37   17                                                            
CONECT   38   20                                                            
CONECT   39   23                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42   27                                                            
CONECT   43   27                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

RDKit          3D

43 47  0  0  0  0  0  0  0  0999 V2000
    3.4501   -4.1743   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466   -3.2666    0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -2.5632    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -2.3405    2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -1.6344    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -1.4493    4.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -0.7543    4.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222   -0.2453    3.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -0.3977    2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    0.1597    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    1.4858    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    2.0280   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    1.2274   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.0609   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.6228    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -0.6793   -0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521    0.3837   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511    1.5828   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -1.1134    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -1.3317    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -2.0334    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -2.2144   -1.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -1.5803   -2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.4300    4.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697    1.0065    3.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.2968    5.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -0.4354    5.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -4.9635    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -4.6553   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926   -3.6731   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -2.7422    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -1.8452    4.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    2.1035    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    3.0450   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.6414    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    0.6278   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    0.0285   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.9292   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -0.4933   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -1.9896   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.7917   -3.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -1.3325    6.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    0.2061    6.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  7  8  2  0
  4  3  2  0
 19  9  2  0
 21 20  2  0
 20 19  1  0
  9  8  1  0
  8 24  1  0
 24 26  1  0
 26 27  1  0
 27  7  1  0
  7  6  1  0
 24 25  2  0
 10 11  2  0
 21 22  1  0
  6  5  2  0
 22 23  1  0
 11 12  1  0
  3  2  1  0
 12 13  2  0
  2  1  1  0
 14 13  1  0
 19  5  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
 21  3  1  0
 13 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
  6 32  1  0
  4 31  1  0
 20 38  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 27 42  1  0
 27 43  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 17 36  1  0
 17 37  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Justicidin C	MeSH
Justicidin e	MeSH
Justicidins	MeSH
Justicidin a	MeSH
Justicidin D	MeSH
Neojusticin b	MeSH

Chemical Formula

C₂₁H₁₆O₆

Average Mass

364.3530 Da

Monoisotopic Mass

364.09469 Da

IUPAC Name

9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

Traditional Name

justicidin B

CAS Registry Number

Not Available

SMILES

[H]C1=C2OC([H])([H])OC2=C([H])C(=C1[H])C1=C2C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C2=C([H])C2=C1C(=O)OC2([H])[H]

InChI Identifier

InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3

InChI Key

RTDRYYULUYRTAN-UHFFFAOYSA-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

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
Boenninghausenia albiflora	KNApSAcK Database	22123792
Haplophyllum bucharicum	KNApSAcK Database	22123792
Haplophyllum buxbaumii	KNApSAcK Database	22123792
Haplophyllum cappadocicum	KNApSAcK Database	22123792
Haplophyllum dauricum	KNApSAcK Database	22123792
Haplophyllum obtusifolium	KNApSAcK Database	22123792
Haplophyllum patavinum	KNApSAcK Database	22123792
Haplophyllum popovii	KNApSAcK Database	22123792
Haplophyllum tuberculatum	KNApSAcK Database	22123792
Hypoestes purpurea	KNApSAcK Database	22123792
Justicia hayatai var.decumbens	KNApSAcK Database	22123792
Justicia hayati	KNApSAcK Database	22123792
Justicia pectoralis	KNApSAcK Database	22123792
Justicia procumbens	KNApSAcK Database	22123792
Justicia procumbens L. var. leucantha	KNApSAcK Database	22123792
Linum austriacum	KNApSAcK Database	22123792
Linum leonii	LOTUS Database	35616633
Linum perenne	LOTUS Database	35616633
Phyllanthus acuminatus	KNApSAcK Database	22123792
Phyllanthus anisolobus	KNApSAcK Database	22123792
Phyllanthus myrtifolius	KNApSAcK Database	22123792
Phyllanthus piscatorum	KNApSAcK Database	22123792
Sesbania drummondii	KNApSAcK Database	22123792

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	3.57	ALOGPS
logP	3.47	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.92 m³·mol⁻¹	ChemAxon
Polarizability	37.68 Å³	ChemAxon
Number of Rings	5	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

C00000701

Chemspider ID

391190

KEGG Compound ID

C10636

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442882

PDB ID

Not Available

ChEBI ID

6094

Good Scents ID

Not Available

References

General References

Lee H, Jeon J, Yoon J, Kim SH, Choi HS, Kang JS, Lee YS, Lee M, Kim YH, Chang HB: Comparative Metabolite Profiling of Wild and Cultivated Justicia procumbens L. Based on (1)H-NMR Spectroscopy and HPLC-DAD Analysis. Plants (Basel). 2020 Jul 7;9(7). pii: plants9070860. doi: 10.3390/plants9070860. [PubMed:32646001 ]
Kim T, Kim YJ, Jeong KH, Park YT, Kwon H, Choi P, Ju HN, Yoon CH, Kim JY, Ham J: The efficient synthesis and biological evaluation of justicidin B. Nat Prod Res. 2021 Jul 6:1-7. doi: 10.1080/14786419.2021.1948843. [PubMed:34227447 ]
Mascheretti I, Alfieri M, Lauria M, Locatelli F, Consonni R, Cusano E, Dougue Kentsop RA, Laura M, Ottolina G, Faoro F, Mattana M: New Insight into Justicidin B Pathway and Production in Linum austriacum. Int J Mol Sci. 2021 Mar 2;22(5). pii: ijms22052507. doi: 10.3390/ijms22052507. [PubMed:33801525 ]
Shen Q, Wang H, Li S, Feng J, Song G, Zhang Y, Ma J, Wang H: Development of a mesoporous silica based solid-phase extraction and ultra-performance liquid chromatography-MS/MS method for quantifying lignans in Justicia procumbens. Electrophoresis. 2020 Mar;41(5-6):379-385. doi: 10.1002/elps.201900401. [PubMed:32040861 ]
Yang YF, Wu ST, Liu B, Xie ZT, Xiong WC, Hao PF, Xiao WP, Sun Y, Ai ZZ, You PT, Wu HZ: A Novel Antiplatelet Aggregation Target of Justicidin B Obtained From Rostellularia Procumbens (L.) Nees. Front Pharmacol. 2019 Jun 14;10:688. doi: 10.3389/fphar.2019.00688. eCollection 2019. [PubMed:31263419 ]
Skouta R, Moran-Santibanez K, Valenzuela CA, Vasquez AH, Fenelon K: Assessing the Antioxidant Properties of Larrea tridentata Extract as a Potential Molecular Therapy against Oxidative Stress. Molecules. 2018 Jul 23;23(7). pii: molecules23071826. doi: 10.3390/molecules23071826. [PubMed:30041415 ]
Sreeja PS, Arunachalam K, Martins DTO, Lima JCDS, Balogun SO, Pavan E, Saikumar S, Dhivya S, Kasipandi M, Parimelazhagan T: Sphenodesme involucrata var. paniculata (C.B. Clarke) Munir.: Chemical characterization, anti-nociceptive and anti-inflammatory activities of methanol extract of leaves. J Ethnopharmacol. 2018 Oct 28;225:71-80. doi: 10.1016/j.jep.2018.06.035. Epub 2018 Jun 28. [PubMed:29960023 ]
Luo J, Qin J, Fu Y, Zhang S, Zhang X, Yang M: 6'-Hydroxy Justicidin B Triggers a Critical Imbalance in Ca(2+) Homeostasis and Mitochondrion-Dependent Cell Death in Human Leukemia K562 Cells. Front Pharmacol. 2018 Jun 6;9:601. doi: 10.3389/fphar.2018.00601. eCollection 2018. [PubMed:29950991 ]
Youm J, Lee H, Choi Y, Yoon J: DW2008S and its major constituents from Justicia procumbens exert anti-asthmatic effect via multitargeting activity. J Cell Mol Med. 2018 May;22(5):2680-2691. doi: 10.1111/jcmm.13550. Epub 2018 Mar 7. [PubMed:29512870 ]
Silva, R., et al. (2007). Silva, R., et al, Magn. Reson. Chem. 45, 902 (2007). Mag. Reson. Chem..

Showing NP-Card for justicidin B (NP0025048)

MOL for NP0025048 (justicidin B)

3D MOL for NP0025048 (justicidin B)

3D SDF for NP0025048 (justicidin B)

3D-SDF for NP0025048 (justicidin B)

PDB for NP0025048 (justicidin B)

3D PDB for NP0025048 (justicidin B)

SMILES for NP0025048 (justicidin B)

INCHI for NP0025048 (justicidin B)

Structure for NP0025048 (justicidin B)

3D Structure for NP0025048 (justicidin B)