NP-MRD: Showing NP-Card for Phellinin A1 (NP0008697)

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Record Information

Version

2.0

Created at

2020-12-09 06:13:42 UTC

Updated at

2021-07-15 17:01:09 UTC

NP-MRD ID

NP0008697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phellinin A1

Provided By

NPAtlas

Description

Phellinin A1 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Phellinin A1 is found in Phellinus. Based on a literature review very few articles have been published on Phellinin A1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106123D          

 65 68  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106123D          

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  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  9  2  1  0  0  0  0
 33 12  1  0  0  0  0
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  1 34  1  0  0  0  0
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 29 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C3=C(C([H])=C([H])[C@](O3)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C(=O)O2)C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O5/c1-18-6-5-13-27(2,3)22(18)12-15-28(4)14-11-21-25(33-28)17-20(32-26(21)31)9-7-19-8-10-23(29)24(30)16-19/h7-11,14,16-17,22,29-30H,1,5-6,12-13,15H2,2-4H3/b9-7+/t22-,28+/m0/s1

> <INCHI_KEY>
SJVTTXIXXHXZLO-KKXNBBPWSA-N

> <FORMULA>
C28H32O5

> <MOLECULAR_WEIGHT>
448.559

> <EXACT_MASS>
448.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.7819668123599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-{2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl}-2-methyl-2H,5H-pyrano[3,2-c]pyran-5-one

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
5.985181414666667

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.653173540468245

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.244079148933084

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912111886640765

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
133.5738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-{2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl}-2-methylpyrano[3,2-c]pyran-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 29 65  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      -6.345  -1.942   0.917  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.788  -0.816   0.553  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.355   0.486   0.953  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.314   1.518  -0.142  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.071   1.457  -0.996  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.875   0.034  -1.479  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.255  -0.414  -1.978  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.922  -0.103  -2.611  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.560  -0.830  -0.278  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.471  -0.245   0.609  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.135  -0.164  -0.029  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.137   0.446   0.958  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.641   1.865   1.337  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.109  -0.290   2.221  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.002  -0.764   2.745  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.294  -0.599   2.117  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.270   0.107   0.913  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.512   0.270   0.301  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.672  -0.227   0.844  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.967  -0.033   0.166  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.091  -0.486   0.642  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.412  -0.312  -0.008  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.529  -0.837   0.593  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.767  -0.703   0.033  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.948  -0.037  -1.157  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.193   0.122  -1.762  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.830   0.491  -1.764  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.954   1.176  -2.970  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.567   0.349  -1.182  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.589  -0.877   1.982  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.472  -1.084   2.635  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.407  -1.707   3.720  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.111   0.597   0.383  0.00  0.00           O+0
HETATM   34  H   UNK     0      -5.923  -2.914   0.620  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.243  -2.014   1.525  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.442   0.318   1.186  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.907   0.853   1.899  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.194   1.459  -0.801  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.316   2.524   0.360  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.181   1.878  -0.512  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.272   2.070  -1.900  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.741   0.430  -2.503  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.901  -0.695  -1.129  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.158  -1.324  -2.609  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.382   0.826  -2.885  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.469  -0.422  -3.547  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.245  -0.969  -2.405  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.240  -1.841  -0.560  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.794   0.692   1.107  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.387  -1.005   1.445  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.776  -1.183  -0.268  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.086   0.490  -0.915  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.773   2.404   1.772  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.967   2.412   0.451  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.397   1.793   2.143  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.034  -0.474   2.801  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.001  -1.315   3.693  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.547   0.808  -0.630  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.959   0.509  -0.762  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.038  -1.027   1.583  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.423  -1.362   1.521  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.673  -1.115   0.496  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.992  -0.292  -1.266  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.877   1.262  -3.365  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.716   0.777  -1.690  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   42   43   44                                             
CONECT    8    6   45   46   47                                             
CONECT    9    6   10    2   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   14   33                                             
CONECT   13   12   53   54   55                                             
CONECT   14   12   15   56                                                  
CONECT   15   14   16   57                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   60                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   61                                                  
CONECT   24   23   25   62                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   63                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27   64                                                       
CONECT   29   27   22   65                                                  
CONECT   30   19   31                                                       
CONECT   31   30   32   16                                                  
CONECT   32   31                                                            
CONECT   33   17   12                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
   -6.3451   -1.9416    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878   -0.8157    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554    0.4856    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140    1.5175   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    1.4566   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    0.0344   -1.4794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2545   -0.4140   -1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.1028   -2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.8299   -0.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4715   -0.2454    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -0.1640   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.4463    0.9581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6412    1.8654    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -0.2895    2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -0.7643    2.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -0.5987    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    0.1070    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    0.2703    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.2269    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -0.0332    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -0.4857    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115   -0.3124   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   -0.8374    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7673   -0.7034    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9476   -0.0372   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926    0.1222   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8303    0.4914   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    1.1757   -2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    0.3486   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -0.8771    1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -1.0841    2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -1.7070    3.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    0.5966    0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225   -2.9136    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430   -2.0141    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4420    0.3179    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074    0.8525    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1941    1.4589   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157    2.5242    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809    1.8775   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717    2.0696   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7412    0.4299   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9011   -0.6946   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581   -1.3240   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    0.8256   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -0.4219   -3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.9686   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -1.8410   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    0.6915    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -1.0047    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -1.1831   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    0.4895   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.4037    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    2.4117    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    1.7930    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -0.4737    2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.3152    3.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.8079   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    0.5094   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -1.0266    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230   -1.3620    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6733   -1.1147    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9915   -0.2919   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8767    1.2625   -3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    0.7773   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 19 30  1  0
 30 31  1  0
 31 32  2  0
 17 33  1  0
  9  2  1  0
 33 12  1  0
 31 16  1  0
 29 22  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 18 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 28 64  1  0
 29 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₅

Average Mass

448.5590 Da

Monoisotopic Mass

448.22497 Da

IUPAC Name

(2S)-7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-{2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl}-2-methyl-2H,5H-pyrano[3,2-c]pyran-5-one

Traditional Name

(2S)-7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-{2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl}-2-methylpyrano[3,2-c]pyran-5-one

CAS Registry Number

Not Available

SMILES

CC1(C)CCCC(=C)[C@@H]1CC[C@]1(C)OC2=C(C=C1)C(=O)OC(\C=C\C1=CC(O)=C(O)C=C1)=C2

InChI Identifier

InChI=1S/C28H32O5/c1-18-6-5-13-27(2,3)22(18)12-15-28(4)14-11-21-25(33-28)17-20(32-26(21)31)9-7-19-8-10-23(29)24(30)16-19/h7-11,14,16-17,22,29-30H,1,5-6,12-13,15H2,2-4H3/b9-7+/t22-,28+/m0/s1

InChI Key

SJVTTXIXXHXZLO-KKXNBBPWSA-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
Phellinus	NPAtlas	19713993

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Styrene
Catechol
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous ester
Heteroaromatic compound
Lactone
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.45	ALOGPS
logP	5.99	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.57 m³·mol⁻¹	ChemAxon
Polarizability	49.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006891

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46191640

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phellinin A1 (NP0008697)

MOL for NP0008697 (Phellinin A1)

3D MOL for NP0008697 (Phellinin A1)

3D SDF for NP0008697 (Phellinin A1)

3D-SDF for NP0008697 (Phellinin A1)

PDB for NP0008697 (Phellinin A1)

3D PDB for NP0008697 (Phellinin A1)

SMILES for NP0008697 (Phellinin A1)

INCHI for NP0008697 (Phellinin A1)

Structure for NP0008697 (Phellinin A1)

3D Structure for NP0008697 (Phellinin A1)