NP-MRD: Showing NP-Card for abacopterin C (NP0031886)

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Record Information

Version

2.0

Created at

2021-06-19 22:50:16 UTC

Updated at

2021-06-30 00:00:45 UTC

NP-MRD ID

NP0031886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

abacopterin C

Provided By

JEOL Database JEOL Logo

Description

Abacopterin C belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Abacopterin C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. abacopterin C is found in Abacopteris penangiana, Glaphyropteridopsis erubescens and Pronephrium penangianum. abacopterin C was first documented in 2006 (Zhao, Z., et al.). Based on a literature review a small amount of articles have been published on abacopterin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100503D          

 61 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100503D          

 61 65  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0031886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C3C(O[C@]([H])(C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])C([H])([H])[C@]3([H])O[C@@]3([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O2)=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O9/c1-10-18(26)11(2)22-17-15(31-23-20(28)19(27)16(9-25)32-24(23)33-22)8-14(30-21(10)17)12-4-6-13(29-3)7-5-12/h4-7,14-16,19-20,23-28H,8-9H2,1-3H3/t14-,15-,16+,19+,20-,23+,24-/m0/s1

> <INCHI_KEY>
BVWNFYIRLQDZHV-QSNPKDTKSA-N

> <FORMULA>
C24H28O9

> <MOLECULAR_WEIGHT>
460.479

> <EXACT_MASS>
460.173332482

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.04241203497283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5R,6S,7S,8R,10S,12S)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(18),14,16-triene-6,7,16-triol

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.9363431846666659

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.709046808416627

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.073129746770785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092557336777

> <JCHEM_POLAR_SURFACE_AREA>
127.07000000000002

> <JCHEM_REFRACTIVITY>
115.32820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R,6S,7S,8R,10S,12S)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(18),14,16-triene-6,7,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 27 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.630  -0.599   9.429  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.207   0.560   8.722  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.029   0.429   7.372  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.630   1.597   6.720  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.411   1.607   5.340  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.593   0.442   4.583  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.328   0.455   3.089  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.036  -0.131   2.777  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.315   0.002   1.281  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.327  -0.978   1.008  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.081  -0.747  -0.194  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.250  -0.943  -1.475  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.294   0.119  -1.579  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.879  -0.194  -0.943  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.027  -0.371  -1.729  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.949  -0.335  -3.232  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.241  -0.644  -1.083  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.331  -0.862  -1.884  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.338  -0.675   0.317  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.653  -0.935   1.004  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.179  -0.405   1.070  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.929  -0.225   0.457  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.337  -0.324   2.433  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.091  -0.863  -2.636  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.105  -1.881  -2.661  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.857  -1.750  -3.989  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.931  -1.865  -5.073  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.045  -1.715  -1.466  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.030  -2.748  -1.433  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.229  -1.761  -0.174  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.107  -1.500   0.935  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.989  -0.730   5.246  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.207  -0.737   6.629  0.00  0.00           C+0
HETATM   34  H   UNK     0       1.883  -1.397   9.361  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.732  -0.328  10.484  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.609  -0.941   9.076  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.488   2.510   7.294  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.100   2.535   4.865  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.408   1.492   2.731  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.067  -1.192   3.064  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.837   0.359   3.345  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.699   1.012   1.088  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.496   0.268  -0.147  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.741  -1.918  -1.483  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.125   0.296  -3.581  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.803  -1.347  -3.620  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.860   0.088  -3.668  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.139  -0.884  -1.349  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.142  -1.815   0.573  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.539  -1.145   2.072  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.309  -0.065   0.897  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.612  -2.863  -2.646  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.337  -0.769  -4.077  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.616  -2.528  -4.104  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.203  -1.250  -4.860  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.577  -0.757  -1.524  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.465  -2.664  -0.559  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.843  -2.775  -0.009  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.527  -1.457   1.720  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.134  -1.652   4.685  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.516  -1.669   7.090  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    4   33    2                                                  
CONECT    4    5    3   37                                                  
CONECT    5    6    4   38                                                  
CONECT    6    7    5   32                                                  
CONECT    7    8   23    6   39                                             
CONECT    8    9    7   40   41                                             
CONECT    9   22    8   10   42                                             
CONECT   10   11    9                                                       
CONECT   11   12   30   10   43                                             
CONECT   12   11   13   24   44                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   16   17   14                                                  
CONECT   16   15   45   46   47                                             
CONECT   17   18   15   19                                                  
CONECT   18   17   48                                                       
CONECT   19   20   21   17                                                  
CONECT   20   19   49   50   51                                             
CONECT   21   23   19   22                                                  
CONECT   22    9   14   21                                                  
CONECT   23   21    7                                                       
CONECT   24   25   12                                                       
CONECT   25   26   28   24   52                                             
CONECT   26   25   27   53   54                                             
CONECT   27   26   55                                                       
CONECT   28   30   29   25   56                                             
CONECT   29   28   57                                                       
CONECT   30   11   28   31   58                                             
CONECT   31   30   59                                                       
CONECT   32   33    6   60                                                  
CONECT   33    3   32   61                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

RDKit          3D

61 65  0  0  0  0  0  0  0  0999 V2000
    2.6301   -0.5992    9.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.5597    8.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    0.4290    7.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    1.5971    6.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.6070    5.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    0.4416    4.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    0.4551    3.0892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0362   -0.1310    2.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.0018    1.2805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3271   -0.9783    1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -0.7471   -0.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2504   -0.9434   -1.4752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2944    0.1187   -1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.1943   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -0.3707   -1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -0.3345   -3.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.6438   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -0.8623   -1.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -0.6747    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.9350    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794   -0.4048    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -0.2251    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.3244    2.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908   -0.8628   -2.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -1.8814   -2.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8568   -1.7497   -3.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -1.8652   -5.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449   -1.7152   -1.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0304   -2.7478   -1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -1.7611   -0.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1072   -1.5004    0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.7302    5.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -0.7366    6.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -1.3973    9.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -0.3281   10.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -0.9414    9.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    2.5098    7.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    2.5346    4.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    1.4916    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -1.1922    3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.3589    3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    1.0125    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.2682   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -1.9183   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.2964   -3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -1.3473   -3.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.0875   -3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -0.8844   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -1.8149    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392   -1.1453    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -0.0653    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -2.8626   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -0.7694   -4.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164   -2.5281   -4.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.2502   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -0.7574   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646   -2.6637   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -2.7754   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -1.4566    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -1.6516    4.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.6687    7.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 30  1  0
 30 28  1  0
 28 29  1  0
 12 13  1  0
 30 31  1  0
 21 23  1  0
 22  9  1  0
  9  8  1  0
  8  7  1  0
  7 23  1  0
 25 26  1  0
 19 20  1  0
 11 10  1  0
 17 18  1  0
 15 16  1  0
 14 13  1  0
 28 25  1  0
  7  6  1  0
  9 10  1  0
 17 15  2  0
  6  5  2  0
 25 24  1  0
  5  4  1  0
 15 14  1  0
  4  3  2  0
 14 22  2  0
  3 33  1  0
 24 12  1  0
 33 32  2  0
 32  6  1  0
 21 19  2  0
  3  2  1  0
 19 17  1  0
  2  1  1  0
 21 22  1  0
 26 27  1  0
 26 53  1  0
 26 54  1  0
 29 57  1  0
 28 56  1  6
 12 44  1  1
 31 59  1  0
 30 58  1  1
 25 52  1  1
 11 43  1  1
  9 42  1  1
  8 40  1  0
  8 41  1  0
  7 39  1  6
 20 49  1  0
 20 50  1  0
 20 51  1  0
 18 48  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
  5 38  1  0
  4 37  1  0
 33 61  1  0
 32 60  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 27 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₉

Average Mass

460.4790 Da

Monoisotopic Mass

460.17333 Da

IUPAC Name

(3S,5R,6S,7S,8R,10S,12S)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(18),14,16-triene-6,7,16-triol

Traditional Name

(3S,5R,6S,7S,8R,10S,12S)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(18),14,16-triene-6,7,16-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C3C(O[C@]([H])(C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])C([H])([H])[C@]3([H])O[C@@]3([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O2)=C1C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H28O9/c1-10-18(26)11(2)22-17-15(31-23-20(28)19(27)16(9-25)32-24(23)33-22)8-14(30-21(10)17)12-4-6-13(29-3)7-5-12/h4-7,14-16,19-20,23-28H,8-9H2,1-3H3/t14-,15-,16+,19+,20-,23+,24-/m0/s1

InChI Key

BVWNFYIRLQDZHV-QSNPKDTKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Abacopteris penangiana	JEOL database	Zhao, Z., et al, J. Nat. Prod. 69, 265 (2006)
Glaphyropteridopsis erubescens	-	KNApSAcK
Menisciopsis penangiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

4'-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Chromane
1-benzopyran
Benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotetracyclic compound (CHEBI:65356 )
polycyclic ether (CHEBI:65356 )
carbohydrate derivative (CHEBI:65356 )

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	0.95	ALOGPS
logP	1.94	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	115.33 m³·mol⁻¹	ChemAxon
Polarizability	49.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041302

Chemspider ID

9865867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65356

Good Scents ID

Not Available

References

General References

Zhao, Z., et al. (2006). Zhao, Z., et al, J. Nat. Prod. 69, 265 (2006). J. Nat. Prod..

Showing NP-Card for abacopterin C (NP0031886)

MOL for NP0031886 (abacopterin C)

3D MOL for NP0031886 (abacopterin C)

3D SDF for NP0031886 (abacopterin C)

3D-SDF for NP0031886 (abacopterin C)

PDB for NP0031886 (abacopterin C)

3D PDB for NP0031886 (abacopterin C)

SMILES for NP0031886 (abacopterin C)

INCHI for NP0031886 (abacopterin C)

Structure for NP0031886 (abacopterin C)

3D Structure for NP0031886 (abacopterin C)