NP-MRD: Showing NP-Card for balanophonin B (NP0042136)

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Record Information

Version

2.0

Created at

2021-06-20 23:52:32 UTC

Updated at

2021-06-30 00:17:03 UTC

NP-MRD ID

NP0042136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

balanophonin B

Provided By

JEOL Database JEOL Logo

Description

Balanophonin B, also known as 4-ketopinoresinol or 4-KPR, belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. balanophonin B is found in Aralia bipinnata, Coix lacryma-jobi, Diospyros maritima, Hibiscus cannabinus, Lithocarpus pachylepis, Melicope semecarpifolia and Sida acuta. balanophonin B was first documented in 2013 (Ma, G., et al.). Based on a literature review a small amount of articles have been published on Balanophonin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101523D          

 47 50  0  0  0  0            999 V2000
   -5.6934    0.9263    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -0.4435    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5619   -0.3384   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    0.6049   -3.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3800    1.8837   -3.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    2.9098   -3.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0256    1.8311   -1.1437 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


  Mrv1652306212101523D          

 47 50  0  0  0  0            999 V2000
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  9 35  1  1  0  0  0
 23  9  1  0  0  0  0
 21 22  2  0  0  0  0
 10 11  1  0  0  0  0
 19 43  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 10 36  1  6  0  0  0
  6 32  1  6  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 27 47  1  0  0  0  0
  4 31  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])OC(=O)[C@]2([H])[C@]([H])(OC([H])([H])[C@]12[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1

> <INCHI_KEY>
JOVBAVJQHJYOID-MDVLYUJXSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43939998848509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aR,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-one

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.1893281363333337

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.2112917711303

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.609231759888305

> <JCHEM_PKA_STRONGEST_BASIC>
-4.041179001566715

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
94.9025

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-3H-furo[3,4-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -5.6934    0.9263    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -0.4435    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -0.7683   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.1264   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -0.3384   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    0.6049   -3.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3800    1.8837   -3.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    2.9098   -3.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    2.3172   -2.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0097    2.8023   -2.3992 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9011    2.6811   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    3.4594   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    3.3770    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    2.5218    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605    2.4590    2.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    1.7434   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    0.9524    0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019    0.1419   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    1.8311   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.9953   -3.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    0.8553   -3.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -0.0462   -4.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.8694   -2.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3054   -1.7197   -2.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -2.6174   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -2.1347   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -3.0358   -0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743    1.5503    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459    1.2742   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    1.0153    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    1.1935   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    0.1879   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    3.7964   -2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    3.1800   -4.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    2.4371   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    3.8481   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    4.1417   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    3.9758    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    1.8136    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.7569   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.4258   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -0.5771   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.2466   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    0.1966   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -2.1049   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -3.6838   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -2.4950    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
 14 15  1  0
 19 11  1  0
 16 17  1  0
  9 10  1  0
 10 20  1  0
 20 21  1  0
 21 23  1  0
  6  5  1  0
 17 18  1  0
 11 12  2  0
 27 26  1  0
 26  3  2  0
 16 19  2  0
  3  4  1  0
  4  5  2  0
 12 13  1  0
  5 24  1  0
 13 14  2  0
 24 25  2  0
 25 26  1  0
 23  6  1  0
  3  2  1  0
  6  7  1  0
  2  1  1  0
  7  8  1  0
 23 44  1  1
  8  9  1  0
  9 35  1  1
 23  9  1  0
 21 22  2  0
 10 11  1  0
 19 43  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 10 36  1  6
  6 32  1  6
  8 33  1  0
  8 34  1  0
 27 47  1  0
  4 31  1  0
 24 45  1  0
 25 46  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.693   0.926   0.193  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.311  -0.444   0.144  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.307  -0.768  -0.732  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.569   0.126  -1.510  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.562  -0.338  -2.377  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.722   0.605  -3.218  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.380   1.884  -3.356  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.412   2.910  -3.134  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.406   2.317  -2.165  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.010   2.802  -2.399  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.901   2.681  -1.174  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.611   3.459  -0.038  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.406   3.377   1.105  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.498   2.522   1.112  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.261   2.459   2.246  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.825   1.743  -0.002  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.935   0.952   0.153  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.302   0.142  -0.959  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.026   1.831  -1.144  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.484   1.995  -3.487  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.737   0.855  -3.584  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.973  -0.046  -4.371  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.371   0.869  -2.576  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.305  -1.720  -2.447  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.034  -2.617  -1.669  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.022  -2.135  -0.823  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.723  -3.036  -0.068  0.00  0.00           O+0
HETATM   28  H   UNK     0      -4.874   1.550   0.565  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.046   1.274  -0.784  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.526   1.015   0.898  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.761   1.194  -1.463  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.641   0.188  -4.229  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.906   3.796  -2.726  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.973   3.180  -4.101  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.776   2.437  -1.141  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.029   3.848  -2.729  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.764   4.142  -0.033  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.179   3.976   1.982  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.965   1.814   2.040  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.559   0.757  -1.827  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.194  -0.426  -0.677  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.512  -0.577  -1.201  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.269   1.247  -2.026  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.090   0.197  -1.759  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.533  -2.105  -3.111  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.837  -3.684  -1.723  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.360  -2.495   0.438  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   26    4    2                                                  
CONECT    4    3    5   31                                                  
CONECT    5    6    4   24                                                  
CONECT    6    5   23    7   32                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   33   34                                             
CONECT    9   10    8   35   23                                             
CONECT   10    9   20   11   36                                             
CONECT   11   19   12   10                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   38                                                  
CONECT   14   16   15   13                                                  
CONECT   15   14   39                                                       
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   40   41   42                                             
CONECT   19   11   16   43                                                  
CONECT   20   10   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21    6   44    9                                             
CONECT   24    5   25   45                                                  
CONECT   25   24   26   46                                                  
CONECT   26   27    3   25                                                  
CONECT   27   26   47                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
   -5.6934    0.9263    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -0.4435    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -0.7683   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.1264   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -0.3384   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    0.6049   -3.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3800    1.8837   -3.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    2.9098   -3.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    2.3172   -2.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0097    2.8023   -2.3992 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9011    2.6811   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    3.4594   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    3.3770    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    2.5218    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605    2.4590    2.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    1.7434   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    0.9524    0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019    0.1419   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    1.8311   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.9953   -3.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    0.8553   -3.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -0.0462   -4.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.8694   -2.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3054   -1.7197   -2.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -2.6174   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -2.1347   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -3.0358   -0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743    1.5503    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459    1.2742   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    1.0153    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    1.1935   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    0.1879   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    3.7964   -2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    3.1800   -4.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    2.4371   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    3.8481   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    4.1417   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    3.9758    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    1.8136    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.7569   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.4258   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -0.5771   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.2466   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    0.1966   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -2.1049   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -3.6838   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -2.4950    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
 14 15  1  0
 19 11  1  0
 16 17  1  0
  9 10  1  0
 10 20  1  0
 20 21  1  0
 21 23  1  0
  6  5  1  0
 17 18  1  0
 11 12  2  0
 27 26  1  0
 26  3  2  0
 16 19  2  0
  3  4  1  0
  4  5  2  0
 12 13  1  0
  5 24  1  0
 13 14  2  0
 24 25  2  0
 25 26  1  0
 23  6  1  0
  3  2  1  0
  6  7  1  0
  2  1  1  0
  7  8  1  0
 23 44  1  1
  8  9  1  0
  9 35  1  1
 23  9  1  0
 21 22  2  0
 10 11  1  0
 19 43  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 10 36  1  6
  6 32  1  6
  8 33  1  0
  8 34  1  0
 27 47  1  0
  4 31  1  0
 24 45  1  0
 25 46  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol

Synonyms

Value	Source
4-Ketopinoresinol	MeSH
4-KPR	MeSH

Chemical Formula

C₂₀H₂₀O₇

Average Mass

372.3730 Da

Monoisotopic Mass

372.12090 Da

IUPAC Name

(3S,3aR,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-one

Traditional Name

(3S,3aR,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-3H-furo[3,4-c]furan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])OC(=O)[C@]2([H])[C@]([H])(OC([H])([H])[C@]12[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1

InChI Key

JOVBAVJQHJYOID-MDVLYUJXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Aralia bipinnata	LOTUS Database	35616633
Coix lacryma-jobi	LOTUS Database	35616633
Diospyros maritima	LOTUS Database	35616633
Hibiscus cannabinus	LOTUS Database	35616633
Lithocarpus pachylepis	JEOL database	Ma, G., et al, Phytochem. Lett. 6, 152 (2013)
Melicope semecarpifolia	LOTUS Database	35616633
Sida acuta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Not Available

Direct Parent

Lignan lactones

Alternative Parents

Substituents

Lignan lactone
Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Phenoxy compound
Furofuran
Phenol ether
Anisole
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Gamma butyrolactone
Monocyclic benzene moiety
Oxolane
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen 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	2.51	ALOGPS
logP	2.19	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.9 m³·mol⁻¹	ChemAxon
Polarizability	37.44 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

Not Available

Chemspider ID

24698775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44578390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma, G., et al. (2013). Ma, G., et al, Phytochem. Lett. 6, 152 (2013) . Phytochem..

Showing NP-Card for balanophonin B (NP0042136)

MOL for NP0042136 (balanophonin B)

3D MOL for NP0042136 (balanophonin B)

3D SDF for NP0042136 (balanophonin B)

3D-SDF for NP0042136 (balanophonin B)

PDB for NP0042136 (balanophonin B)

3D PDB for NP0042136 (balanophonin B)

SMILES for NP0042136 (balanophonin B)

INCHI for NP0042136 (balanophonin B)

Structure for NP0042136 (balanophonin B)

3D Structure for NP0042136 (balanophonin B)