NP-MRD: Showing NP-Card for maackiapterocarpan B (NP0038087)

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Record Information

Version

2.0

Created at

2021-06-20 20:52:17 UTC

Updated at

2021-06-30 00:10:41 UTC

NP-MRD ID

NP0038087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

maackiapterocarpan B

Provided By

JEOL Database JEOL Logo

Description

Maackiapterocarpan B belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. maackiapterocarpan B is found in Maackia amurensis. maackiapterocarpan B was first documented in 2009 (Li, X., et al.). Based on a literature review very few articles have been published on Maackiapterocarpan B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122523D          

 45 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122523D          

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M  END
> <DATABASE_ID>
NP0038087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1OC(C([H])=C3[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC3=C([H])C4=C(OC([H])([H])O4)C([H])=C3[C@]1([H])C([H])([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O6/c1-21(2)4-3-10-18-17(6-13(22)19(10)27-21)23-8-12-11-5-15-16(25-9-24-15)7-14(11)26-20(12)18/h3-7,12,20,22H,8-9H2,1-2H3/t12-,20+/m0/s1

> <INCHI_KEY>
JNKQIPSRLIRVDJ-FKIZINRSSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.369

> <EXACT_MASS>
366.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87686438017445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,14R)-6,6-dimethyl-7,12,18,20,24-pentaoxahexacyclo[12.10.0.0^{2,11}.0^{3,8}.0^{15,23}.0^{17,21}]tetracosa-2(11),3(8),4,9,15,17(21),22-heptaen-9-ol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.1907515316666664

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.731943324241145

> <JCHEM_PKA_STRONGEST_BASIC>
-4.253452822763792

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
96.75820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,14R)-6,6-dimethyl-7,12,18,20,24-pentaoxahexacyclo[12.10.0.0^{2,11}.0^{3,8}.0^{15,23}.0^{17,21}]tetracosa-2(11),3(8),4,9,15,17(21),22-heptaen-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 50  0  0  0  0  0  0  0  0999 V2000
   -2.5174   -3.4498    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.9300   -0.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6372   -1.2333    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -1.4874    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -0.7260    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -0.2853   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -0.7895   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -0.4391   -3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -0.9457   -4.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.4206   -3.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    0.9484   -2.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.5978   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.1306   -0.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4171    1.9352    0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8354    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    3.6205    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    4.4739    1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    4.5468    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    3.7742   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.9091   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    1.9920   -1.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1629    2.7179   -2.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.7832   -3.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    5.4578    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    5.9483    2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    5.3300    2.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -1.6597   -1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -3.9699   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -3.7634    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -3.8017   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.5478   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -0.1460    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -1.4474    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -1.7927    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -0.4223    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.5249   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    0.6835   -4.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    0.2772   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    3.5684    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    3.8539   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    1.3657   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    3.4135   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    3.3198   -3.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    7.0295    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376    5.7636    2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 18 19  1  0
 19 20  2  0
 18 17  2  0
 11 10  1  0
 11 12  2  0
  8 10  2  0
 21 13  1  0
 17 26  1  0
 26 25  1  0
 25 24  1  0
 24 18  1  0
  6  7  2  0
  8  7  1  0
  6 12  1  0
 13 14  1  0
 14 15  1  0
 20 21  1  0
 11 23  1  0
  6  5  1  0
  7 27  1  0
 27  2  1  0
  2  4  1  0
  4  5  2  0
 12 13  1  0
  8  9  1  0
 20 15  1  0
  2  1  1  6
 21 22  1  0
  2  3  1  0
 15 16  2  0
 21 41  1  6
 16 17  1  0
 13 38  1  1
 22 42  1  0
 22 43  1  0
 10 37  1  0
 16 39  1  0
 19 40  1  0
 25 44  1  0
 25 45  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  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      -2.517  -3.450   0.074  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.352  -1.930  -0.046  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.637  -1.233   0.415  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.198  -1.487   0.816  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.196  -0.726   0.367  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.216  -0.285  -1.026  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.226  -0.790  -1.857  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.264  -0.439  -3.208  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.236  -0.946  -4.027  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.326   0.421  -3.752  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.666   0.948  -2.929  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.752   0.598  -1.568  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.904   1.131  -0.747  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.417   1.935   0.366  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.429   2.835   0.589  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.534   3.620   1.720  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.618   4.474   1.751  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.533   4.547   0.713  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.425   3.774  -0.427  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.342   2.909  -0.467  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.896   1.992  -1.546  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.163   2.718  -2.660  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.559   1.783  -3.553  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.515   5.458   0.956  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.120   5.948   2.254  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.921   5.330   2.765  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.205  -1.660  -1.453  0.00  0.00           O+0
HETATM   28  H   UNK     0      -1.623  -3.970  -0.290  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.701  -3.763   1.108  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.351  -3.802  -0.545  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.492  -1.548  -0.195  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.558  -0.146   0.296  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.866  -1.447   1.465  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.201  -1.793   1.860  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.603  -0.422   1.033  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.774  -1.525  -3.454  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.370   0.684  -4.804  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.449   0.277  -0.316  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.817   3.568   2.528  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.140   3.854  -1.235  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.701   1.366  -1.946  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.397   3.414  -2.289  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.869   3.320  -3.243  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.955   7.029   2.184  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.938   5.764   2.961  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2   27    4    1    3                                             
CONECT    3    2   31   32   33                                             
CONECT    4    2    5   34                                                  
CONECT    5    6    4   35                                                  
CONECT    6    7   12    5                                                  
CONECT    7    6    8   27                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   36                                                       
CONECT   10   11    8   37                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11    6   13                                                  
CONECT   13   21   14   12   38                                             
CONECT   14   13   15                                                       
CONECT   15   14   20   16                                                  
CONECT   16   15   17   39                                                  
CONECT   17   18   26   16                                                  
CONECT   18   19   17   24                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   15                                                  
CONECT   21   13   20   22   41                                             
CONECT   22   23   21   42   43                                             
CONECT   23   22   11                                                       
CONECT   24   25   18                                                       
CONECT   25   26   24   44   45                                             
CONECT   26   17   25                                                       
CONECT   27    7    2                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   13                                                            
CONECT   39   16                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

RDKit          3D

45 50  0  0  0  0  0  0  0  0999 V2000
   -2.5174   -3.4498    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.9300   -0.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6372   -1.2333    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -1.4874    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -0.7260    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -0.2853   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -0.7895   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -0.4391   -3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -0.9457   -4.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.4206   -3.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    0.9484   -2.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.5978   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.1306   -0.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4171    1.9352    0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8354    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    3.6205    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    4.4739    1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    4.5468    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    3.7742   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.9091   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    1.9920   -1.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1629    2.7179   -2.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.7832   -3.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    5.4578    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    5.9483    2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    5.3300    2.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -1.6597   -1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -3.9699   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -3.7634    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -3.8017   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.5478   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -0.1460    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -1.4474    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -1.7927    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -0.4223    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.5249   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    0.6835   -4.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    0.2772   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    3.5684    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    3.8539   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    1.3657   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    3.4135   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    3.3198   -3.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    7.0295    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376    5.7636    2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 18 19  1  0
 19 20  2  0
 18 17  2  0
 11 10  1  0
 11 12  2  0
  8 10  2  0
 21 13  1  0
 17 26  1  0
 26 25  1  0
 25 24  1  0
 24 18  1  0
  6  7  2  0
  8  7  1  0
  6 12  1  0
 13 14  1  0
 14 15  1  0
 20 21  1  0
 11 23  1  0
  6  5  1  0
  7 27  1  0
 27  2  1  0
  2  4  1  0
  4  5  2  0
 12 13  1  0
  8  9  1  0
 20 15  1  0
  2  1  1  6
 21 22  1  0
  2  3  1  0
 15 16  2  0
 21 41  1  6
 16 17  1  0
 13 38  1  1
 22 42  1  0
 22 43  1  0
 10 37  1  0
 16 39  1  0
 19 40  1  0
 25 44  1  0
 25 45  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₆

Average Mass

366.3690 Da

Monoisotopic Mass

366.11034 Da

IUPAC Name

(1R,14R)-6,6-dimethyl-7,12,18,20,24-pentaoxahexacyclo[12.10.0.0^{2,11}.0^{3,8}.0^{15,23}.0^{17,21}]tetracosa-2(11),3(8),4,9,15,17(21),22-heptaen-9-ol

Traditional Name

(1R,14R)-6,6-dimethyl-7,12,18,20,24-pentaoxahexacyclo[12.10.0.0^{2,11}.0^{3,8}.0^{15,23}.0^{17,21}]tetracosa-2(11),3(8),4,9,15,17(21),22-heptaen-9-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C3=C1OC(C([H])=C3[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC3=C([H])C4=C(OC([H])([H])O4)C([H])=C3[C@]1([H])C([H])([H])O2

InChI Identifier

InChI=1S/C21H18O6/c1-21(2)4-3-10-18-17(6-13(22)19(10)27-21)23-8-12-11-5-15-16(25-9-24-15)7-14(11)26-20(12)18/h3-7,12,20,22H,8-9H2,1-2H3/t12-,20+/m0/s1

InChI Key

JNKQIPSRLIRVDJ-FKIZINRSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Maackia amurensis	JEOL database	Li, X., et al, Chem. Pharm. Bull. 57, 302 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
Isoflavanol
Isoflavan
2,2-dimethyl-1-benzopyran
Chromane
1-benzopyran
Benzopyran
Coumaran
Benzodioxole
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	3.56	ALOGPS
logP	3.19	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	96.76 m³·mol⁻¹	ChemAxon
Polarizability	38.88 Å³	ChemAxon
Number of Rings	6	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

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

25231269

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, X., et al. (2009). Li, X., et al, Chem. Pharm. Bull. 57, 302 (2009). Chem. Pharm. Bull..

Showing NP-Card for maackiapterocarpan B (NP0038087)

MOL for NP0038087 (maackiapterocarpan B)

3D MOL for NP0038087 (maackiapterocarpan B)

3D SDF for NP0038087 (maackiapterocarpan B)

3D-SDF for NP0038087 (maackiapterocarpan B)

PDB for NP0038087 (maackiapterocarpan B)

3D PDB for NP0038087 (maackiapterocarpan B)

SMILES for NP0038087 (maackiapterocarpan B)

INCHI for NP0038087 (maackiapterocarpan B)

Structure for NP0038087 (maackiapterocarpan B)

3D Structure for NP0038087 (maackiapterocarpan B)