NP-MRD: Showing NP-Card for 1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran (NP0042437)

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Record Information

Version

2.0

Created at

2021-06-21 00:06:06 UTC

Updated at

2021-06-30 00:17:31 UTC

NP-MRD ID

NP0042437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran

Provided By

JEOL Database JEOL Logo

Description

1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran is found in Osyris lanceolata. 1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran was first documented in 2013 (Yeboah, E. M. O., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102063D          

 65 69  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102063D          

 65 69  0  0  0  0            999 V2000
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  8  9  1  6  0  0  0
 30 31  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0042437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)C(=O)O[C@]1([H])C(=O)C([H])=C(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C2([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])OC([H])=C2[H])[C@]13C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O10/c1-14-10-19(29)21(35-23(30)16-6-8-32-12-16)26(5)22(36-24(31)17-7-9-33-13-17)20(34-15(2)28)18-11-27(14,26)37-25(18,3)4/h6-10,12-13,18,20-22H,11H2,1-5H3/t18-,20-,21+,22+,26-,27-/m0/s1

> <INCHI_KEY>
ZURUWKQAEOMEHR-FKALEOLQSA-N

> <FORMULA>
C27H28O10

> <MOLECULAR_WEIGHT>
512.511

> <EXACT_MASS>
512.168247102

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35492867432802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,6R,7S,8S,9S)-8-(acetyloxy)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodec-2-en-5-yl furan-3-carboxylate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.5455326766666655

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.660299656599552

> <JCHEM_PKA_STRONGEST_BASIC>
-2.765559797310889

> <JCHEM_POLAR_SURFACE_AREA>
131.48000000000002

> <JCHEM_REFRACTIVITY>
125.8548

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,6R,7S,8S,9S)-8-(acetyloxy)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodec-2-en-5-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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 37 65  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      -0.664   4.941   2.662  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.875   3.482   2.924  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.825   2.961   4.028  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.128   2.831   1.757  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.322   1.402   1.825  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.437   1.041   0.809  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.709  -0.451   0.942  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.452  -1.004   0.246  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.255  -0.100  -0.881  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.031   1.106  -0.680  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.221   2.327  -1.127  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.258   1.039  -1.615  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.575  -2.398  -0.345  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.888  -2.813  -0.954  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.537  -3.253  -0.399  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.816  -2.886   0.084  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.711  -3.727   0.030  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.055  -1.468   0.580  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.470  -0.732  -0.581  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.682  -0.115  -0.524  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.423  -0.128   0.451  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.978   0.599  -1.747  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.202   0.733  -2.935  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.934   1.517  -3.794  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.109   1.880  -3.219  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.129   1.323  -1.980  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.227  -0.872   1.230  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.469  -1.658   2.558  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.009   0.640   1.551  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.896   0.730   2.692  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.824   1.733   2.689  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.916   2.586   1.814  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.685   1.683   3.851  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.670   0.795   4.966  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.700   1.185   5.789  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.351   2.252   5.261  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.734   2.548   4.089  0.00  0.00           C+0
HETATM   38  H   UNK     0      -1.573   5.377   2.240  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.180   5.078   1.981  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.437   5.449   3.603  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.686   1.141   2.827  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.325   1.652   1.007  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.852  -0.785   1.972  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.636  -0.707   0.423  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.765   3.257  -0.929  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.238   2.395  -0.661  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.014   2.277  -2.203  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.900   1.917  -1.485  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.941   0.996  -2.663  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.869   0.147  -1.462  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.823  -3.790  -1.446  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.664  -2.891  -0.187  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.204  -2.094  -1.714  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.614  -4.244  -0.834  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.850  -1.530   1.334  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.226   0.308  -3.131  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.769   1.891  -4.796  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.012   1.527  -1.389  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.460  -1.770   3.129  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.175  -1.148   3.220  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.857  -2.665   2.380  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.508   1.107   0.703  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.988  -0.024   5.143  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.080   0.827   6.736  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.146   3.385   3.541  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   29    4   41                                             
CONECT    6    7    5   10   42                                             
CONECT    7    6    8   43   44                                             
CONECT    8   13   27    9    7                                             
CONECT    9    8   10                                                       
CONECT   10    6    9   11   12                                             
CONECT   11   10   45   46   47                                             
CONECT   12   10   48   49   50                                             
CONECT   13    8   14   15                                                  
CONECT   14   13   51   52   53                                             
CONECT   15   16   13   54                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   19   27   16   55                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   56                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22   58                                                  
CONECT   27   18    8   28   29                                             
CONECT   28   27   59   60   61                                             
CONECT   29    5   30   27   62                                             
CONECT   30   31   29                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35   63                                                  
CONECT   35   34   36   64                                                  
CONECT   36   35   37                                                       
CONECT   37   36   33   65                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   18                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   26                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   37                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
   -0.6641    4.9415    2.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    3.4823    2.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    2.9610    4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    2.8310    1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.4022    1.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4368    1.0409    0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7086   -0.4514    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -1.0039    0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2547   -0.1002   -0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.1060   -0.6798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2212    2.3269   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    1.0392   -1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -2.3984   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -2.8132   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -3.2526   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -2.8856    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9784    0.5986   -1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    0.7328   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5174   -3.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    1.8796   -3.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    1.3230   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.8717    1.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6576    2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    0.6404    1.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8955    0.7301    2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    1.7327    2.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    2.5857    1.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    1.6834    3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    0.7954    4.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    1.1845    5.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.2517    5.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338    2.5480    4.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    5.3770    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    5.0782    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    5.4493    3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    1.1411    2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    1.6515    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.7847    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -0.7072    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    3.2568   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.3946   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    2.2768   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    1.9167   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    0.9957   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.1469   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -3.7903   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640   -2.8914   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -2.0936   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   -4.2439   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -1.5297    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.3081   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    1.8907   -4.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.5270   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -1.7700    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -1.1476    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -2.6650    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    1.1074    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.0236    5.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    0.8265    6.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    3.3850    3.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 18 19  1  0
  6  5  1  0
 19 20  1  0
 13  8  1  0
 20 22  1  0
 22 23  1  0
 27 18  1  0
 29  5  1  0
 27  8  1  0
 13 14  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 20 21  2  0
  8  9  1  6
 30 31  1  0
 16 15  1  0
 31 33  1  0
  6 10  1  0
 31 32  2  0
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 16 17  2  0
 29 30  1  0
  5  4  1  0
 15 13  2  0
  4  2  1  0
 27 28  1  1
  2  1  1  0
  9 10  1  0
  2  3  2  0
 33 34  1  0
 27 29  1  0
 10 11  1  1
  8  7  1  0
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 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
 15 54  1  0
 18 55  1  1
  7 43  1  0
  7 44  1  0
  6 42  1  6
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  5 41  1  1
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 12 50  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 34 63  1  0
 35 64  1  0
 37 65  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈O₁₀

Average Mass

512.5110 Da

Monoisotopic Mass

512.16825 Da

IUPAC Name

(1S,5S,6R,7S,8S,9S)-8-(acetyloxy)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodec-2-en-5-yl furan-3-carboxylate

Traditional Name

(1S,5S,6R,7S,8S,9S)-8-(acetyloxy)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodec-2-en-5-yl furan-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)C(=O)O[C@]1([H])C(=O)C([H])=C(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C2([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])OC([H])=C2[H])[C@]13C([H])([H])[H]

InChI Identifier

InChI=1S/C27H28O10/c1-14-10-19(29)21(35-23(30)16-6-8-32-12-16)26(5)22(36-24(31)17-7-9-33-13-17)20(34-15(2)28)18-11-27(14,26)37-25(18,3)4/h6-10,12-13,18,20-22H,11H2,1-5H3/t18-,20-,21+,22+,26-,27-/m0/s1

InChI Key

ZURUWKQAEOMEHR-FKALEOLQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Osyris lanceolata	JEOL database	Yeboah, E. M. O., et al, Phytochem. Lett. 6, 531 (2013)

Chemical Taxonomy

Classification

Not classified

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	3.29	ALOGPS
logP	3.55	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.66	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	131.48 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.85 m³·mol⁻¹	ChemAxon
Polarizability	50.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Yeboah, E. M. O., et al. (2013). Yeboah, E. M. O., et al, Phytochem. Lett. 6, 531 (2013). Phytochem..

Showing NP-Card for 1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran (NP0042437)

MOL for NP0042437 (1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran)

3D MOL for NP0042437 (1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran)

3D SDF for NP0042437 (1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran)

3D-SDF for NP0042437 (1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran)

PDB for NP0042437 (1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran)

3D PDB for NP0042437 (1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran)

SMILES for NP0042437 (1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran)

INCHI for NP0042437 (1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran)

Structure for NP0042437 (1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran)

3D Structure for NP0042437 (1beta,9alpha-difuranoyloxy-8beta-acetoxy-2-oxo-3-ene-dihydro-bagarofuran)