NP-MRD: Showing NP-Card for Allantonaphthofuran C (NP0015816)

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Record Information

Version

2.0

Created at

2021-01-06 00:58:43 UTC

Updated at

2021-07-15 17:21:01 UTC

NP-MRD ID

NP0015816

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Allantonaphthofuran C

Provided By

NPAtlas

Description

Allantonaphthofuran C is found in Allantophomopsis lycopodina. Based on a literature review very few articles have been published on Allantonaphthofuran C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107123D          

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M  END

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   -0.0903   -5.0566   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -4.4157   -3.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -2.3381   -4.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.9013   -3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -1.1448    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    2.5515    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    4.1199    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    3.6342   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1120    1.4941   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   -0.1029   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3205   -0.3622    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363   -2.8615    2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -1.0383    3.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6599   -4.5216    3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -5.0808    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5709    4.0031   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2269    3.6589   -3.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    1.7391   -1.9054 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  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 11 12  1  0
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 13 14  1  0
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 46 82  1  0
 50 83  1  0
 51 84  1  0
 52 85  1  0
 53 86  1  0
M  END


  Mrv1652307042107123D          

 86 94  0  0  0  0            999 V2000
   -2.3682    1.9143    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.9744    0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    0.7225    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    0.3689    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    1.2320    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366    1.2782    2.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    2.1095    3.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591    2.9294    2.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1951    2.9006    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037    2.0618    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -0.8681   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -1.2144    0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -1.6543   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -2.8779   -1.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9263    1.1209   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9610   -2.2240    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5450   -4.4157   -3.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1365   -1.1448    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2821    4.1199    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 22  3  1  0  0  0  0
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 52 85  1  0  0  0  0
 53 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(C([H])=C(C2=C([H])C([H])=C1[H])C1=C(C(O[H])=C(O[H])C(=C1OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C(C(O[H])=C(O[H])C(=C1O3)C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H32O7/c1-53-46-36(28-19-10-4-11-20-28)43(51)41(49)34(26-15-6-2-7-16-26)39(46)31-25-32-40-35(27-17-8-3-9-18-27)42(50)44(52)37(29-21-12-5-13-22-29)47(40)54-45(32)38-30(31)23-14-24-33(38)48/h2-25,48-52H,1H3

> <INCHI_KEY>
NGIHJJFCDALUCT-UHFFFAOYSA-N

> <FORMULA>
C47H32O7

> <MOLECULAR_WEIGHT>
708.766

> <EXACT_MASS>
708.21480337

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
77.4300828081297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{5,6-dihydroxy-3-methoxy-4-phenyl-[1,1'-biphenyl]-2-yl}-12,15-diphenyl-17-oxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,8,11,13,15-octaene-3,13,14-triol

> <ALOGPS_LOGP>
7.53

> <JCHEM_LOGP>
10.701352789666668

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.89494555897828

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.791074808325091

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9343454045853385

> <JCHEM_POLAR_SURFACE_AREA>
123.52000000000001

> <JCHEM_REFRACTIVITY>
209.7257

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{5,6-dihydroxy-3-methoxy-4-phenyl-[1,1'-biphenyl]-2-yl}-12,15-diphenyl-17-oxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,8,11,13,15-octaene-3,13,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 94  0  0  0  0  0  0  0  0999 V2000
   -2.3682    1.9143    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.9744    0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2956    2.0803   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -2.0760   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524   -3.1926   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -3.6267   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2269    3.6589   -3.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    1.7391   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.368   1.914   2.163  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.855   1.974   0.819  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.230   0.723   0.270  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.539   0.369   0.468  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.455   1.232   1.194  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.537   1.278   2.559  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.421   2.110   3.219  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.259   2.929   2.500  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.195   2.901   1.123  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.304   2.062   0.489  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.939  -0.868  -0.067  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.261  -1.214   0.139  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.036  -1.654  -0.745  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.413  -2.878  -1.278  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.704  -1.260  -0.928  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.809  -2.150  -1.664  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.293  -3.321  -1.172  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.456  -4.137  -1.902  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.118  -3.772  -3.172  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.614  -2.604  -3.704  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.457  -1.798  -2.948  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.324  -0.059  -0.406  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.940   0.360  -0.572  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.066  -0.316   0.091  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.373   0.079  -0.076  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.664   1.154  -0.907  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.959   1.332  -0.898  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.574   0.469  -0.131  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.906   0.254   0.199  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.926   1.121  -0.371  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.189   2.308   0.295  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.129   3.211  -0.148  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.822   2.904  -1.296  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.575   1.726  -1.973  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.629   0.834  -1.513  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.251  -0.763   1.057  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.609  -0.967   1.381  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.309  -1.592   1.612  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.614  -2.640   2.490  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.972  -1.360   1.267  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.961  -2.224   1.833  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.406  -1.922   3.046  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.450  -2.725   3.645  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.082  -3.857   2.945  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.633  -4.177   1.716  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.585  -3.355   1.146  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.598  -0.348   0.411  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.618   1.812  -1.559  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.920   2.883  -2.390  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.243   3.240  -2.522  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.120   3.542  -3.046  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.430   3.143  -2.879  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.734   2.101  -2.072  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.701   1.433  -1.409  0.00  0.00           C+0
HETATM   55  H   UNK     0      -2.565   0.955   2.648  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.814   2.717   2.779  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.268   2.084   2.177  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.888   0.642   3.130  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.479   2.141   4.310  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.975   3.602   2.992  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.871   3.559   0.592  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.296   2.080  -0.594  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.626  -2.076  -0.205  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.352  -3.193  -1.167  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.547  -3.627  -0.170  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.090  -5.057  -1.426  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.545  -4.416  -3.751  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.334  -2.338  -4.708  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.799  -0.901  -3.441  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.137  -1.145   0.743  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.646   2.551   1.195  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.282   4.120   0.425  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.561   3.634  -1.630  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.112   1.494  -2.862  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.417  -0.103  -2.034  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.321  -0.362   0.978  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.536  -2.861   2.777  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.689  -1.038   3.601  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.029  -2.455   4.612  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.660  -4.522   3.359  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.288  -5.081   1.232  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.011  -3.613   0.189  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.571   4.003  -3.097  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.127   4.373  -3.690  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.227   3.659  -3.393  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.762   1.739  -1.905  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   58                                                  
CONECT    7    6    8   59                                                  
CONECT    8    7    9   60                                                  
CONECT    9    8   10   61                                                  
CONECT   10    9    5   62                                                  
CONECT   11    4   12   13                                                  
CONECT   12   11   63                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13   64                                                       
CONECT   15   13   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   65                                                  
CONECT   18   17   19   66                                                  
CONECT   19   18   20   67                                                  
CONECT   20   19   21   68                                                  
CONECT   21   20   16   69                                                  
CONECT   22   15   23    3                                                  
CONECT   23   22   24   54                                                  
CONECT   24   23   25   70                                                  
CONECT   25   24   26   47                                                  
CONECT   26   25   27   48                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   71                                                  
CONECT   32   31   33   72                                                  
CONECT   33   32   34   73                                                  
CONECT   34   33   35   74                                                  
CONECT   35   34   30   75                                                  
CONECT   36   29   37   38                                                  
CONECT   37   36   76                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38   77                                                       
CONECT   40   38   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   78                                                  
CONECT   43   42   44   79                                                  
CONECT   44   43   45   80                                                  
CONECT   45   44   46   81                                                  
CONECT   46   45   41   82                                                  
CONECT   47   40   25   28                                                  
CONECT   48   26   49   54                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   83                                                       
CONECT   51   49   52   84                                                  
CONECT   52   51   53   85                                                  
CONECT   53   52   54   86                                                  
CONECT   54   53   23   48                                                  
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   24                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
CONECT   82   46                                                            
CONECT   83   50                                                            
CONECT   84   51                                                            
CONECT   85   52                                                            
CONECT   86   53                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

RDKit          3D

86 94  0  0  0  0  0  0  0  0999 V2000
   -2.3682    1.9143    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₇H₃₂O₇

Average Mass

708.7660 Da

Monoisotopic Mass

708.21480 Da

IUPAC Name

8-{5,6-dihydroxy-3-methoxy-4-phenyl-[1,1'-biphenyl]-2-yl}-12,15-diphenyl-17-oxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,8,11,13,15-octaene-3,13,14-triol

Traditional Name

8-{5,6-dihydroxy-3-methoxy-4-phenyl-[1,1'-biphenyl]-2-yl}-12,15-diphenyl-17-oxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,8,11,13,15-octaene-3,13,14-triol

CAS Registry Number

Not Available

SMILES

COC1=C(C(O)=C(O)C(C2=CC=CC=C2)=C1C1=CC2=C(OC3=C(C(O)=C(O)C(=C23)C2=CC=CC=C2)C2=CC=CC=C2)C2=C(O)C=CC=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C47H32O7/c1-53-46-36(28-19-10-4-11-20-28)43(51)41(49)34(26-15-6-2-7-16-26)39(46)31-25-32-40-35(27-17-8-3-9-18-27)42(50)44(52)37(29-21-12-5-13-22-29)47(40)54-45(32)38-30(31)23-14-24-33(38)48/h2-25,48-52H,1H3

InChI Key

NGIHJJFCDALUCT-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Allantophomopsis lycopodina	NPAtlas	27731998

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	7.53	ALOGPS
logP	10.7	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	123.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	209.73 m³·mol⁻¹	ChemAxon
Polarizability	77.43 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022068

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589634

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Allantonaphthofuran C (NP0015816)

MOL for NP0015816 (Allantonaphthofuran C)

3D MOL for NP0015816 (Allantonaphthofuran C)

3D SDF for NP0015816 (Allantonaphthofuran C)

3D-SDF for NP0015816 (Allantonaphthofuran C)

PDB for NP0015816 (Allantonaphthofuran C)

3D PDB for NP0015816 (Allantonaphthofuran C)

SMILES for NP0015816 (Allantonaphthofuran C)

INCHI for NP0015816 (Allantonaphthofuran C)

Structure for NP0015816 (Allantonaphthofuran C)

3D Structure for NP0015816 (Allantonaphthofuran C)