NP-MRD: Showing NP-Card for Cephalanone C (NP0011683)

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Record Information

Version

2.0

Created at

2021-01-05 21:17:59 UTC

Updated at

2021-07-15 17:09:37 UTC

NP-MRD ID

NP0011683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cephalanone C

Provided By

NPAtlas

Description

Cephalanone C belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Cephalanone C is found in Graphiopsis chlorocephala. Based on a literature review very few articles have been published on Cephalanone C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116583D          

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     RDKit          3D

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  Mrv1652306242116583D          

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  1 29  1  0  0  0  0
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  1 31  1  0  0  0  0
  4 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  6  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C(\[H])=C(/[H])OC1=C(C([H])=O)C(=C([H])C([H])=C1[H])C(=O)C1=C(O[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-12-9-16(23)19(18(10-12)27-3)20(24)14-5-4-6-17(15(14)11-22)28-8-7-13(2)21(25)26/h4-11,13,23H,1-3H3,(H,25,26)/b8-7+/t13-/m1/s1

> <INCHI_KEY>
QLMLRTCODOKNMY-CYBMUJFWSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.384

> <EXACT_MASS>
384.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36785756971993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3E)-4-[2-formyl-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)phenoxy]-2-methylbut-3-enoic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
4.248237307333333

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.317336517147745

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361222830048018

> <JCHEM_PKA_STRONGEST_BASIC>
-4.737051793882608

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
103.37259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E)-4-[2-formyl-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)phenoxy]-2-methylbut-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -1.7821    2.0907    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    0.7203   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927    0.1238   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    0.8984   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    0.3251   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    1.1120   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -1.0014   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -1.7963   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -3.1191   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -1.2293   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -1.9835   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.2382   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681   -1.3088   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -0.4616   -2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    0.1335   -2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.1016   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -0.9127   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -1.1692    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.6612    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.6333    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    1.2110    0.4467 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6611    2.1528    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018    0.1268    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2288   -0.0827   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -0.6276    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -1.5071   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -2.3237    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -2.8590    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    2.3249    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    2.4270    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    2.7030   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.9444    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    0.6959    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3484    1.1549   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115    2.1576    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182   -1.5075   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -3.8450   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.3003   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    0.7682   -3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.3561   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -1.3697    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.3409    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.7993   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    1.5518    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358    2.6712    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    2.8861    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -0.3940    2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -2.5095    1.7388 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 17 26  2  0
 26 27  1  0
 27 28  2  0
 10  3  1  0
 26 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  6
 22 44  1  0
 22 45  1  0
 22 46  1  0
 25 47  1  0
 27 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.782   2.091   0.104  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.861   0.720  -0.229  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.093   0.124  -0.366  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.229   0.898  -0.167  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.472   0.325  -0.293  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.692   1.112  -0.086  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.562  -1.001  -0.612  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.406  -1.796  -0.817  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.576  -3.119  -1.137  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.165  -1.229  -0.693  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.950  -1.984  -0.823  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.929  -3.238  -0.838  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.668  -1.309  -0.946  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.454  -0.462  -2.053  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.750   0.134  -2.287  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.783  -0.102  -1.416  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.651  -0.913  -0.316  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.674  -1.169   0.587  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.940  -0.661   0.544  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.147   0.633   0.494  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.500   1.211   0.447  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.661   2.153   1.647  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.502   0.127   0.511  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.229  -0.083  -0.488  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.623  -0.628   1.647  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.393  -1.507  -0.111  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.256  -2.324   1.064  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.823  -2.859   1.364  0.00  0.00           O+0
HETATM   29  H   UNK     0      -2.374   2.325   1.024  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.724   2.427   0.240  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.228   2.703  -0.709  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.166   1.944   0.085  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.223   0.696   0.815  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.348   1.155  -0.966  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.412   2.158   0.231  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.518  -1.508  -0.723  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.959  -3.845  -1.328  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.290  -0.300  -2.716  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.887   0.768  -3.129  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.761   0.356  -1.579  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.753  -1.370   0.551  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.320   1.341   0.493  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.592   1.799  -0.505  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.676   1.552   2.567  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.636   2.671   1.507  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.816   2.886   1.617  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.273  -0.394   2.561  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.083  -2.510   1.739  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   33   34   35                                             
CONECT    7    5    8   36                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   37                                                       
CONECT   10    8   11    3                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   26                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22   23   43                                             
CONECT   22   21   44   45   46                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   47                                                       
CONECT   26   17   27   13                                                  
CONECT   27   26   28   48                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   25                                                            
CONECT   48   27                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
   -1.7821    2.0907    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    0.7203   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927    0.1238   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    0.8984   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    0.3251   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    1.1120   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -1.0014   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -1.7963   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -3.1191   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -1.2293   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -1.9835   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.2382   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681   -1.3088   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -0.4616   -2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    0.1335   -2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.1016   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -0.9127   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -1.1692    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.6612    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.6333    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    1.2110    0.4467 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6611    2.1528    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018    0.1268    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2288   -0.0827   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -0.6276    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -1.5071   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -2.3237    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -2.8590    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    2.3249    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    2.4270    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    2.7030   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.9444    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    0.6959    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3484    1.1549   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115    2.1576    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182   -1.5075   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -3.8450   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.3003   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    0.7682   -3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.3561   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -1.3697    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.3409    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.7993   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    1.5518    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358    2.6712    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    2.8861    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -0.3940    2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -2.5095    1.7388 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 17 26  2  0
 26 27  1  0
 27 28  2  0
 10  3  1  0
 26 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  6
 22 44  1  0
 22 45  1  0
 22 46  1  0
 25 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-4-[2-Formyl-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)phenoxy]-2-methylbut-3-enoate	Generator

Chemical Formula

C₂₁H₂₀O₇

Average Mass

384.3840 Da

Monoisotopic Mass

384.12090 Da

IUPAC Name

(2R,3E)-4-[2-formyl-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)phenoxy]-2-methylbut-3-enoic acid

Traditional Name

(2R,3E)-4-[2-formyl-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)phenoxy]-2-methylbut-3-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=CC(O)=C1C(=O)C1=C(C=O)C(OC=C[C@@H](C)C(O)=O)=CC=C1

InChI Identifier

InChI=1S/C21H20O7/c1-12-9-16(23)19(18(10-12)27-3)20(24)14-5-4-6-17(15(14)11-22)28-8-7-13(2)21(25)26/h4-11,13,23H,1-3H3,(H,25,26)/t13-/m1/s1

InChI Key

QLMLRTCODOKNMY-CYBMUJFWSA-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
Graphiopsis chlorocephala	NPAtlas	23578108

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Methoxyphenol
Phenoxy compound
M-cresol
Benzoyl
Phenol ether
Aryl ketone
Methoxybenzene
Benzaldehyde
Anisole
Toluene
Aryl-aldehyde
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Vinylogous acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.96	ALOGPS
logP	4.25	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.37 m³·mol⁻¹	ChemAxon
Polarizability	39.37 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA018943

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

139588384

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cephalanone C (NP0011683)

MOL for NP0011683 (Cephalanone C)

3D MOL for NP0011683 (Cephalanone C)

3D SDF for NP0011683 (Cephalanone C)

3D-SDF for NP0011683 (Cephalanone C)

PDB for NP0011683 (Cephalanone C)

3D PDB for NP0011683 (Cephalanone C)

SMILES for NP0011683 (Cephalanone C)

INCHI for NP0011683 (Cephalanone C)

Structure for NP0011683 (Cephalanone C)

3D Structure for NP0011683 (Cephalanone C)