NP-MRD: Showing NP-Card for Millettocalyxin B (NP0024540)

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Record Information

Version

2.0

Created at

2021-06-19 16:53:48 UTC

Updated at

2021-06-29 23:48:57 UTC

NP-MRD ID

NP0024540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Millettocalyxin B

Provided By

JEOL Database JEOL Logo

Description

Millettocalyxin B is found in Millettia erythrocalyx. Millettocalyxin B was first documented in 2002 (Sritularak, B., et al.). Based on a literature review very few articles have been published on Millettocalyxin b.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118533D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192118533D          

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 26 27  1  0  0  0  0
  5  6  1  0  0  0  0
 26 28  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 13 35  1  0  0  0  0
 10 34  1  0  0  0  0
  9 33  1  0  0  0  0
 17 38  1  0  0  0  0
 21 39  1  0  0  0  0
  4 32  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C2OC(=C([H])C(=O)C2=C1[H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-11H,7,12H2,1-3H3

> <INCHI_KEY>
SGQVUQLRURNBCN-UHFFFAOYSA-N

> <FORMULA>
C22H20O6

> <MOLECULAR_WEIGHT>
380.396

> <EXACT_MASS>
380.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48464528651406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-6-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.6365221246666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.66831561916701

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3356305373594894

> <JCHEM_POLAR_SURFACE_AREA>
63.22

> <JCHEM_REFRACTIVITY>
104.78269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
millettocalyxin B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.9410    0.2187   -3.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.0860   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.1268   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.1861   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    0.2708   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    0.3289   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    0.4146   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021    0.4793   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.2764    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9484   -0.2237   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107    0.5842   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212    1.3161   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    1.2839   -1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    2.0434   -3.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0856    1.6868   -3.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4236    0.7575   -2.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.4617    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    0.4010    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    0.4293    2.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    0.3014    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    0.2373    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.1265   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    0.0903    0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -0.9059   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -1.3098    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -2.5397    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -3.8138    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -2.7272    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.1665   -4.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.6334   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    0.2223   -4.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.1747   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075   -0.9254    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -0.8023    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    1.8763   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3476    1.2362   -4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6781    2.5991   -3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    0.5522    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.2634    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -0.4595   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.7578   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337   -0.4641    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -3.6730   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -4.5187    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -4.2787    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -3.1714    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -3.3910    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356   -1.7821    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0
 18 17  1  0
 17  7  2  0
  7  6  1  0
 12 14  1  0
 11 10  1  0
  3 22  2  0
 14 15  1  0
 22 21  1  0
 21 20  2  0
 10  9  2  0
  5  4  2  0
  4  3  1  0
  7  8  1  0
  9  8  1  0
 18 19  2  0
  5 20  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 16 11  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 24 25  1  0
  8 13  2  0
 25 26  2  3
 13 12  1  0
 26 27  1  0
  5  6  1  0
 26 28  1  0
 15 36  1  0
 15 37  1  0
 13 35  1  0
 10 34  1  0
  9 33  1  0
 17 38  1  0
 21 39  1  0
  4 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  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       1.941   0.219  -3.831  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.340   0.086  -2.473  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.365   0.127  -1.512  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.006   0.186  -1.791  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.936   0.271  -0.751  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.261   0.329  -1.104  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.210   0.415  -0.096  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.602   0.479  -0.583  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.630  -0.276   0.031  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.948  -0.224  -0.438  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.211   0.584  -1.521  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.221   1.316  -2.132  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.914   1.284  -1.692  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.687   2.043  -3.182  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.086   1.687  -3.160  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.424   0.758  -2.110  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.918   0.462   1.212  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.511   0.401   1.639  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.212   0.429   2.824  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.506   0.301   0.571  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.854   0.237   0.868  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.787   0.127  -0.168  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.092   0.090   0.252  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.901  -0.906  -0.382  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.955  -1.310   0.611  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.251  -2.540   1.077  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.558  -3.814   0.681  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.353  -2.727   2.088  0.00  0.00           C+0
HETATM   29  H   UNK     0       1.420   1.167  -4.001  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.330  -0.633  -4.146  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.846   0.222  -4.446  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.385   0.175  -2.808  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.407  -0.925   0.876  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.736  -0.802   0.031  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.157   1.876  -2.196  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.348   1.236  -4.124  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.678   2.599  -3.026  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.658   0.552   1.997  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.193   0.263   1.902  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.407  -0.460  -1.245  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.302  -1.758  -0.715  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.534  -0.464   0.982  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.773  -3.673  -0.064  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.282  -4.519   0.259  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.097  -4.279   1.559  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.954  -3.171   3.006  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.126  -3.391   1.687  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.836  -1.782   2.359  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3   22    4    2                                                  
CONECT    4    5    3   32                                                  
CONECT    5    4   20    6                                                  
CONECT    6    7    5                                                       
CONECT    7   17    6    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9   10    8   33                                                  
CONECT   10   11    9   34                                                  
CONECT   11   10   16   12                                                  
CONECT   12   14   11   13                                                  
CONECT   13    8   12   35                                                  
CONECT   14   12   15                                                       
CONECT   15   14   16   36   37                                             
CONECT   16   15   11                                                       
CONECT   17   18    7   38                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21    5                                                  
CONECT   21   22   20   39                                                  
CONECT   22    3   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   40   41                                             
CONECT   25   24   26   42                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   43   44   45                                             
CONECT   28   26   46   47   48                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   21                                                            
CONECT   40   24                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   27                                                            
CONECT   44   27                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   28                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    1.9410    0.2187   -3.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.0860   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.1268   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.1861   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    0.2708   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    0.3289   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    0.4146   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021    0.4793   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.2764    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9484   -0.2237   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107    0.5842   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212    1.3161   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    1.2839   -1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    2.0434   -3.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0856    1.6868   -3.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4236    0.7575   -2.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.4617    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    0.4010    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    0.4293    2.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    0.3014    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    0.2373    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.1265   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    0.0903    0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -0.9059   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -1.3098    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -2.5397    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -3.8138    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -2.7272    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.1665   -4.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.6334   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    0.2223   -4.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.1747   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075   -0.9254    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -0.8023    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    1.8763   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3476    1.2362   -4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6781    2.5991   -3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    0.5522    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.2634    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -0.4595   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.7578   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337   -0.4641    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -3.6730   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -4.5187    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -4.2787    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -3.1714    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -3.3910    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356   -1.7821    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0
 18 17  1  0
 17  7  2  0
  7  6  1  0
 12 14  1  0
 11 10  1  0
  3 22  2  0
 14 15  1  0
 22 21  1  0
 21 20  2  0
 10  9  2  0
  5  4  2  0
  4  3  1  0
  7  8  1  0
  9  8  1  0
 18 19  2  0
  5 20  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 16 11  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 24 25  1  0
  8 13  2  0
 25 26  2  3
 13 12  1  0
 26 27  1  0
  5  6  1  0
 26 28  1  0
 15 36  1  0
 15 37  1  0
 13 35  1  0
 10 34  1  0
  9 33  1  0
 17 38  1  0
 21 39  1  0
  4 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₆

Average Mass

380.3960 Da

Monoisotopic Mass

380.12599 Da

IUPAC Name

2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-6-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one

Traditional Name

millettocalyxin B

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C2OC(=C([H])C(=O)C2=C1[H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

InChI Identifier

InChI=1S/C22H20O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-11H,7,12H2,1-3H3

InChI Key

SGQVUQLRURNBCN-UHFFFAOYSA-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, J. Nat. Prod. 65, 589 (2002)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

7-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110064 )

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	3.08	ALOGPS
logP	3.64	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.67	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.78 m³·mol⁻¹	ChemAxon
Polarizability	41.48 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

C00013425

Chemspider ID

9318509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sritularak, B., et al. (2002). Sritularak, B., et al, J. Nat. Prod. 65, 589 (2002). J. Nat. Prod..

Showing NP-Card for Millettocalyxin B (NP0024540)

MOL for NP0024540 (Millettocalyxin B)

3D MOL for NP0024540 (Millettocalyxin B)

3D SDF for NP0024540 (Millettocalyxin B)

3D-SDF for NP0024540 (Millettocalyxin B)

PDB for NP0024540 (Millettocalyxin B)

3D PDB for NP0024540 (Millettocalyxin B)

SMILES for NP0024540 (Millettocalyxin B)

INCHI for NP0024540 (Millettocalyxin B)

Structure for NP0024540 (Millettocalyxin B)

3D Structure for NP0024540 (Millettocalyxin B)