NP-MRD: Showing NP-Card for brandisianin A (NP0033390)

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Record Information

Version

2.0

Created at

2021-06-19 23:57:00 UTC

Updated at

2021-06-30 00:03:08 UTC

NP-MRD ID

NP0033390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brandisianin A

Provided By

JEOL Database JEOL Logo

Description

brandisianin A is found in Millettia brandisiana. brandisianin A was first documented in 2007 (Kikuchi, H., et al.). Based on a literature review very few articles have been published on 3-{2,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-5,7-dihydroxy-4H-chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101573D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202101573D          

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   -2.1441   -1.8518   -7.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -3.6129   -7.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 11 13  2  0  0  0  0
  5  4  1  0  0  0  0
  9 10  2  0  0  0  0
  4  3  2  0  0  0  0
 10 11  1  0  0  0  0
  3 23  1  0  0  0  0
  9  8  1  0  0  0  0
 23 22  2  0  0  0  0
 16 17  1  0  0  0  0
 22 19  1  0  0  0  0
 19  5  2  0  0  0  0
 17  6  1  0  0  0  0
 19 20  1  0  0  0  0
  6  7  2  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
  9 16  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
 14 15  1  0  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
 26 27  2  3  0  0  0
 17 18  2  0  0  0  0
 27 28  1  0  0  0  0
 14 16  2  0  0  0  0
 27 29  1  0  0  0  0
 13 37  1  0  0  0  0
 10 35  1  0  0  0  0
  7 34  1  0  0  0  0
 12 36  1  0  0  0  0
 15 38  1  0  0  0  0
  4 33  1  0  0  0  0
 22 42  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 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
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(=C([H])OC2=C1[H])C1=C(OC([H])([H])[H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O7/c1-12(2)5-6-28-19-10-17(26-3)14(9-18(19)27-4)15-11-29-20-8-13(23)7-16(24)21(20)22(15)25/h5,7-11,23-24H,6H2,1-4H3

> <INCHI_KEY>
VFNNZAGIIRJDBX-UHFFFAOYSA-N

> <FORMULA>
C22H22O7

> <MOLECULAR_WEIGHT>
398.411

> <EXACT_MASS>
398.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49932362383802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.2686700040000005

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.143786600455476

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.542243250755262

> <JCHEM_PKA_STRONGEST_BASIC>
-4.367367859793318

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
108.20979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.9742   -2.2394    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -1.6530   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -1.1422   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -1.0651    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -0.4845    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.4340    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    0.7364    2.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    0.9183    3.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.2003    4.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -0.0011    5.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.1004    6.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -0.8624    7.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -2.3962    5.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -2.5883    4.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -3.8840    4.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -1.4915    3.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -1.6639    2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -2.7900    2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    0.0298   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    0.5714   -0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    1.0007   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0391   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -0.6379   -2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -0.6220   -3.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -1.8805   -3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -1.9392   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -2.8490   -5.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -4.0362   -5.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -2.7250   -7.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -1.4910    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -2.6337   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -3.0780    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.4493    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    1.6989    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.0030    5.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -1.7129    7.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -3.2594    6.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -3.8724    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    1.8390   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.1725   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    1.3539   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    0.3537   -2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -1.9086   -3.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -2.7202   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -1.1183   -5.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -4.1085   -4.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -4.9622   -5.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -3.9868   -5.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -2.6281   -7.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -1.8518   -7.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -3.6129   -7.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 11 13  2  0
  5  4  1  0
  9 10  2  0
  4  3  2  0
 10 11  1  0
  3 23  1  0
  9  8  1  0
 23 22  2  0
 16 17  1  0
 22 19  1  0
 19  5  2  0
 17  6  1  0
 19 20  1  0
  6  7  2  0
  3  2  1  0
  7  8  1  0
 23 24  1  0
  9 16  1  0
 20 21  1  0
 11 12  1  0
  2  1  1  0
 24 25  1  0
 14 15  1  0
 25 26  1  0
 13 14  1  0
 26 27  2  3
 17 18  2  0
 27 28  1  0
 14 16  2  0
 27 29  1  0
 13 37  1  0
 10 35  1  0
  7 34  1  0
 12 36  1  0
 15 38  1  0
  4 33  1  0
 22 42  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  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      -3.974  -2.239   0.040  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.339  -1.653  -1.089  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.080  -1.142  -0.918  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.421  -1.065   0.313  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.142  -0.485   0.424  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.491  -0.434   1.758  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.821   0.736   2.325  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.403   0.918   3.556  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.702  -0.200   4.292  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.316  -0.001   5.528  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.637  -1.100   6.319  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.237  -0.862   7.521  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.355  -2.396   5.896  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.740  -2.588   4.660  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.485  -3.884   4.298  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.413  -1.492   3.854  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.761  -1.664   2.546  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.459  -2.790   2.159  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.489   0.030  -0.725  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.738   0.571  -0.548  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.438   1.001  -1.710  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.172  -0.039  -1.953  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.433  -0.638  -2.055  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.965  -0.622  -3.322  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.493  -1.881  -3.754  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.316  -1.939  -5.245  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.647  -2.849  -5.982  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.903  -4.036  -5.437  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.594  -2.725  -7.483  0.00  0.00           C+0
HETATM   30  H   UNK     0      -4.168  -1.491   0.816  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.941  -2.634  -0.288  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.390  -3.078   0.433  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.887  -1.449   1.216  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.663   1.699   1.852  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.543   1.003   5.875  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.409  -1.713   7.959  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.601  -3.259   6.506  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.054  -3.872   3.412  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.924   1.839  -2.191  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.591   0.173  -2.410  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.424   1.354  -1.393  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.269   0.354  -2.864  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.568  -1.909  -3.543  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.009  -2.720  -3.248  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.811  -1.118  -5.763  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.928  -4.109  -4.348  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.329  -4.962  -5.837  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.150  -3.987  -5.734  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.556  -2.628  -7.819  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.144  -1.852  -7.849  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.030  -3.613  -7.952  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    4   23    2                                                  
CONECT    4    5    3   33                                                  
CONECT    5    6    4   19                                                  
CONECT    6    5   17    7                                                  
CONECT    7    6    8   34                                                  
CONECT    8    9    7                                                       
CONECT    9   10    8   16                                                  
CONECT   10    9   11   35                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   36                                                       
CONECT   13   11   14   37                                                  
CONECT   14   15   13   16                                                  
CONECT   15   14   38                                                       
CONECT   16   17    9   14                                                  
CONECT   17   16    6   18                                                  
CONECT   18   17                                                            
CONECT   19   22    5   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   39   40   41                                             
CONECT   22   23   19   42                                                  
CONECT   23    3   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   43   44                                             
CONECT   26   25   27   45                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   46   47   48                                             
CONECT   29   27   49   50   51                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    7                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   28                                                            
CONECT   47   28                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
   -3.9742   -2.2394    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -1.6530   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -1.1422   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -1.0651    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -0.4845    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.4340    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    0.7364    2.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    0.9183    3.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.2003    4.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -0.0011    5.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.1004    6.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -0.8624    7.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -2.3962    5.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -2.5883    4.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -3.8840    4.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -1.4915    3.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -1.6639    2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -2.7900    2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    0.0298   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    0.5714   -0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    1.0007   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0391   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -0.6379   -2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -0.6220   -3.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -1.8805   -3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -1.9392   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -2.8490   -5.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -4.0362   -5.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -2.7250   -7.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -1.4910    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -2.6337   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -3.0780    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.4493    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    1.6989    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.0030    5.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -1.7129    7.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -3.2594    6.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -3.8724    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    1.8390   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.1725   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    1.3539   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    0.3537   -2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -1.9086   -3.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -2.7202   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -1.1183   -5.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -4.1085   -4.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -4.9622   -5.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -3.9868   -5.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -2.6281   -7.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -1.8518   -7.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -3.6129   -7.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 11 13  2  0
  5  4  1  0
  9 10  2  0
  4  3  2  0
 10 11  1  0
  3 23  1  0
  9  8  1  0
 23 22  2  0
 16 17  1  0
 22 19  1  0
 19  5  2  0
 17  6  1  0
 19 20  1  0
  6  7  2  0
  3  2  1  0
  7  8  1  0
 23 24  1  0
  9 16  1  0
 20 21  1  0
 11 12  1  0
  2  1  1  0
 24 25  1  0
 14 15  1  0
 25 26  1  0
 13 14  1  0
 26 27  2  3
 17 18  2  0
 27 28  1  0
 14 16  2  0
 27 29  1  0
 13 37  1  0
 10 35  1  0
  7 34  1  0
 12 36  1  0
 15 38  1  0
  4 33  1  0
 22 42  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₇

Average Mass

398.4110 Da

Monoisotopic Mass

398.13655 Da

IUPAC Name

3-{2,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-{2,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(=C([H])OC2=C1[H])C1=C(OC([H])([H])[H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C22H22O7/c1-12(2)5-6-28-19-10-17(26-3)14(9-18(19)27-4)15-11-29-20-8-13(23)7-16(24)21(20)22(15)25/h5,7-11,23-24H,6H2,1-4H3

InChI Key

VFNNZAGIIRJDBX-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 brandisiana	JEOL database	Kikuchi, H., et al, J. Nat. Prod. 70, 1910 (2007)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 3'-o-methylisoflavones. These are flavones with methoxy groups attached to the C2' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

3'-O-methylisoflavones

Alternative Parents

Substituents

3p-methoxyisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
1-benzopyran
Dimethoxybenzene
P-dimethoxybenzene
Benzopyran
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.23	ALOGPS
logP	4.27	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.54	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.21 m³·mol⁻¹	ChemAxon
Polarizability	42.5 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23311088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24763480

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kikuchi, H., et al. (2007). Kikuchi, H., et al, J. Nat. Prod. 70, 1910 (2007). J. Nat. Prod..

Showing NP-Card for brandisianin A (NP0033390)

MOL for NP0033390 (brandisianin A)

3D MOL for NP0033390 (brandisianin A)

3D SDF for NP0033390 (brandisianin A)

3D-SDF for NP0033390 (brandisianin A)

PDB for NP0033390 (brandisianin A)

3D PDB for NP0033390 (brandisianin A)

SMILES for NP0033390 (brandisianin A)

INCHI for NP0033390 (brandisianin A)

Structure for NP0033390 (brandisianin A)

3D Structure for NP0033390 (brandisianin A)