NP-MRD: Showing NP-Card for 5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol (NP0276291)

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Record Information

Version

2.0

Created at

2022-09-09 00:19:57 UTC

Updated at

2022-09-09 00:19:57 UTC

NP-MRD ID

NP0276291

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

Description

5,5'-Bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. 5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol is found in Cerbera manghas and Cerbera odollam. 5,5'-Bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505032D          

 54 59  0  0  0  0            999 V2000
    4.9742  -13.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893  -12.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248  -11.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399  -11.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755  -10.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960  -10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809  -10.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453  -11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302  -12.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -9.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -9.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -8.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -7.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -7.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -7.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -6.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -6.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -5.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -5.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -5.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -4.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -5.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -6.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -5.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -4.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664   -2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705   -2.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5418    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0283   -3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4455   -8.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -8.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -9.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 37 45  1  0  0  0  0
 27 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  2  0  0  0  0
 25 50  1  0  0  0  0
 50 51  1  0  0  0  0
 13 52  1  0  0  0  0
 10 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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    3.2441   -2.2417   -2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1599   -3.7522    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -4.3037    2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9006   -3.0994    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -3.0144    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5556   -1.8265    1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -0.5175    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7235   -5.3378    1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -4.1845    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3773   -2.6472   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4544    4.1505    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 51  2  0
 51 52  1  0
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 53 54  1  0
  5  6  1  0
  6  7  1  0
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M  END


  Mrv1533004241505032D          

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  7  8  2  0  0  0  0
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 25 50  1  0  0  0  0
 50 51  1  0  0  0  0
 13 52  1  0  0  0  0
 10 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1OCC(O)(CC2=CC(OC)=C(O)C(=C2)C2=CC(CC3(O)COC(C3CO)C3=CC=C(O)C(OC)=C3)=CC(OC)=C2O)C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O14/c1-49-31-13-23(5-7-29(31)43)37-27(17-41)39(47,19-53-37)15-21-9-25(35(45)33(11-21)51-3)26-10-22(12-34(52-4)36(26)46)16-40(48)20-54-38(28(40)18-42)24-6-8-30(44)32(14-24)50-2/h5-14,27-28,37-38,41-48H,15-20H2,1-4H3

> <INCHI_KEY>
SZBZRBDIQDAGDJ-UHFFFAOYSA-N

> <FORMULA>
C40H46O14

> <MOLECULAR_WEIGHT>
750.794

> <EXACT_MASS>
750.288756161

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
76.47321970360451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4-hydroxy-3-(2-hydroxy-5-{[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-3-methoxyphenyl)-5-methoxyphenyl]methyl}-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.644066408000001

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.668382506255202

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.176726450147353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.675333886002427

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999997

> <JCHEM_REFRACTIVITY>
195.646

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-hydroxy-3-(2-hydroxy-5-{[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-3-methoxyphenyl)-5-methoxyphenyl]methyl}-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       9.285 -24.629   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.380 -23.384   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.006 -21.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.101 -20.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.728 -19.324   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.259 -19.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.164 -20.409   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.538 -21.816   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.443 -23.062   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.822 -18.078   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.282 -18.078   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.806 -16.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.052 -15.708   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.022 -14.564   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.083 -14.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.607 -13.099   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.101 -12.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.625 -11.314   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.118 -10.994   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.642  -9.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.655 -10.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.179  -8.705   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.162 -10.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.637 -11.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.192  -9.346   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.716  -7.881   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.747  -6.737   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.271  -5.272   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.301  -4.127   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.332  -5.272   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.055  -3.222   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.531  -1.758   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.071  -1.758   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.547  -3.222   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.012  -3.698   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.332  -5.205   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.976  -0.512   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.350   0.895   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.255   2.141   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.787   1.980   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.692   3.226   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.413   0.573   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.945   0.412   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.571  -0.995   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.508  -0.673   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.253  -7.057   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.729  -8.521   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.235  -8.842   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.711 -10.306   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.698  -9.666   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.174 -11.130   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.298 -16.613   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.763 -16.138   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.907 -17.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   52                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   52                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   16                                                       
CONECT   25   23   26   50                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   46                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   34                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   33   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   37                                                       
CONECT   46   27   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   25   51                                                  
CONECT   51   50                                                            
CONECT   52   13   10   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₁₄

Average Mass

750.7940 Da

Monoisotopic Mass

750.28876 Da

IUPAC Name

3-{[4-hydroxy-3-(2-hydroxy-5-{[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-3-methoxyphenyl)-5-methoxyphenyl]methyl}-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1OCC(O)(CC2=CC(OC)=C(O)C(=C2)C2=CC(CC3(O)COC(C3CO)C3=CC=C(O)C(OC)=C3)=CC(OC)=C2O)C1CO

InChI Identifier

InChI=1S/C40H46O14/c1-49-31-13-23(5-7-29(31)43)37-27(17-41)39(47,19-53-37)15-21-9-25(35(45)33(11-21)51-3)26-10-22(12-34(52-4)36(26)46)16-40(48)20-54-38(28(40)18-42)24-6-8-30(44)32(14-24)50-2/h5-14,27-28,37-38,41-48H,15-20H2,1-4H3

InChI Key

SZBZRBDIQDAGDJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cerbera manghas	LOTUS Database	35616633
Cerbera odollam	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
Linear 1,7-diphenylheptane skeleton
Biphenyl
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Oxolane
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.81	ALOGPS
logP	2.64	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	195.65 m³·mol⁻¹	ChemAxon
Polarizability	76.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

14033806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol (NP0276291)

MOL for NP0276291 (5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D MOL for NP0276291 (5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D SDF for NP0276291 (5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D-SDF for NP0276291 (5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

PDB for NP0276291 (5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D PDB for NP0276291 (5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

SMILES for NP0276291 (5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

INCHI for NP0276291 (5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

Structure for NP0276291 (5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D Structure for NP0276291 (5,5'-bis({[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)