NP-MRD: Showing NP-Card for heliarzanol (NP0043271)

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Record Information

Version

1.0

Created at

2021-06-21 00:43:37 UTC

Updated at

2021-06-30 00:18:51 UTC

NP-MRD ID

NP0043271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heliarzanol

Provided By

JEOL Database JEOL Logo

Description

heliarzanol is found in Helichrysum italicum subsp. microphyllum. It was first documented in 2013 (Taglialatela-Scafati, O., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102433D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102433D          

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  2  1  2  3  0  0  0
  4  5  1  0  0  0  0
 23 10  2  0  0  0  0
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 31 25  2  0  0  0  0
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 10  8  1  0  0  0  0
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  8  7  2  0  0  0  0
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  9 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(O[H])=C(C(O[H])=C1C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])C1=C(O[H])C(=C(OC1=O)C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O8/c1-7-17-12(6)20(27)15(24(31)32-17)8-13-21(28)14(9-16(25)10(2)3)23(30)18(22(13)29)19(26)11(4)5/h11,16,25,27-30H,2,7-9H2,1,3-6H3/t16-/m0/s1

> <INCHI_KEY>
OGYPSLFLRISYHG-INIZCTEOSA-N

> <FORMULA>
C24H30O8

> <MOLECULAR_WEIGHT>
446.496

> <EXACT_MASS>
446.194067926

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.28951578735892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-4-hydroxy-5-methyl-3-({2,4,6-trihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-5-(2-methylpropanoyl)phenyl}methyl)-2H-pyran-2-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
5.035051725000001

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.016237526126876

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8987753261315525

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0495989499787823

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
121.89869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-4-hydroxy-5-methyl-3-({2,4,6-trihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-5-(2-methylpropanoyl)phenyl}methyl)pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  9 42  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.235  -6.699  -0.245  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.983  -5.620   0.047  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.001  -5.660   1.155  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.837  -4.326  -0.726  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.103  -4.045  -1.345  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.442  -3.131   0.155  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.028  -1.925  -0.671  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.979  -1.085  -1.270  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.315  -1.405  -1.220  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.618   0.091  -1.952  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.701   0.973  -2.541  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.304   1.938  -1.551  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.439   1.742  -0.859  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.151   0.562  -0.897  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.016   2.765  -0.008  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.286   2.417   0.724  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.380   3.947   0.086  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.826   5.146   0.880  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.170   5.187   2.252  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.173   4.183  -0.617  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.604   3.232  -1.408  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.537   3.430  -1.988  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.248   0.391  -2.083  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.149   1.537  -2.715  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.734  -0.480  -1.583  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.203  -0.256  -1.769  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.942  -0.664  -0.867  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.761   0.372  -3.050  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.291   0.430  -2.990  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.334  -0.419  -4.285  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.327  -1.615  -0.853  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.242  -2.480  -0.297  0.00  0.00           O+0
HETATM   33  H   UNK     0      -1.335  -7.628   0.309  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.492  -6.683  -1.037  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.996  -5.410   0.774  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.740  -4.949   1.945  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.066  -6.652   1.615  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.107  -4.445  -1.537  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.351  -4.867  -1.810  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.281  -2.825   0.795  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.637  -3.415   0.844  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.380  -2.391  -1.203  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.316   1.513  -3.416  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.483   0.341  -2.983  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.536  -0.169  -1.122  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.150   1.509   1.323  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.611   3.196   1.418  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.103   2.249   0.014  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.915   5.174   0.988  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.565   6.058   0.328  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.441   4.308   2.847  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.495   6.078   2.799  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.079   5.220   2.170  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.449   2.283  -2.484  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.420   1.409  -3.121  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.727  -0.573  -2.914  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.626   1.005  -2.120  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.699   0.911  -3.886  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.636  -1.469  -4.204  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.249  -0.402  -4.426  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.787  -0.003  -5.191  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.115  -2.024  -0.277  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    2    5    6   38                                             
CONECT    5    4   39                                                       
CONECT    6    7    4   40   41                                             
CONECT    7    8   31    6                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   42                                                       
CONECT   10   23    8   11                                                  
CONECT   11   12   10   43   44                                             
CONECT   12   11   21   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   45                                                       
CONECT   15   17   13   16                                                  
CONECT   16   15   46   47   48                                             
CONECT   17   20   15   18                                                  
CONECT   18   17   19   49   50                                             
CONECT   19   18   51   52   53                                             
CONECT   20   21   17                                                       
CONECT   21   12   20   22                                                  
CONECT   22   21                                                            
CONECT   23   25   10   24                                                  
CONECT   24   23   54                                                       
CONECT   25   23   31   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   55                                             
CONECT   29   28   56   57   58                                             
CONECT   30   28   59   60   61                                             
CONECT   31   32   25    7                                                  
CONECT   32   31   62                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   24                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   29                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   32                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
   -1.2353   -6.6988   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -5.6201    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -5.6596    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -4.3259   -0.7261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1035   -4.0447   -1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -3.1310    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.9253   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -1.0852   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -1.4048   -1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.0909   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    0.9733   -2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    1.9378   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    1.7416   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    0.5624   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2859    2.4172    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    3.9468    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8258    5.1459    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    5.1868    2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    4.1826   -0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    3.2321   -1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    3.4301   -1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.3906   -2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    1.5368   -2.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -0.4796   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -0.2559   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.6643   -0.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    0.3724   -3.0499 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2912    0.4299   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -0.4188   -4.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.6150   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -2.4800   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -7.6281    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -6.6830   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -5.4095    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -4.9493    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -6.6518    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -4.4447   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511   -4.8669   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -2.8255    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -3.4151    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -2.3910   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    1.5128   -3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    0.3407   -2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -0.1689   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    1.5092    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6110    3.1958    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1033    2.2490    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147    5.1742    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649    6.0577    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    4.3084    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    6.0781    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    5.2200    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    2.2832   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    1.4086   -3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.5726   -2.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    1.0051   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    0.9112   -3.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.4690   -4.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -0.4021   -4.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -0.0028   -5.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -2.0237   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  4  2  1  0
 12 21  1  0
  2  3  1  0
 25 23  1  0
  2  1  2  3
  4  5  1  0
 23 10  2  0
 31 32  1  0
 31 25  2  0
 25 26  1  0
 10  8  1  0
 26 27  2  0
  8  7  2  0
 26 28  1  0
 12 13  2  0
 28 29  1  0
 21 20  1  0
 28 30  1  0
 20 17  1  0
 23 24  1  0
 17 15  2  0
 13 14  1  0
 15 13  1  0
 15 16  1  0
  7 31  1  0
 17 18  1  0
  7  6  1  0
 18 19  1  0
 10 11  1  0
 21 22  2  0
  6  4  1  0
  8  9  1  0
 11 43  1  0
 11 44  1  0
  6 40  1  0
  6 41  1  0
  4 38  1  6
  3 35  1  0
  3 36  1  0
  3 37  1  0
  1 33  1  0
  1 34  1  0
  5 39  1  0
 32 62  1  0
 28 55  1  6
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 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 24 54  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
  9 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₈

Average Mass

446.4960 Da

Monoisotopic Mass

446.19407 Da

IUPAC Name

6-ethyl-4-hydroxy-5-methyl-3-({2,4,6-trihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-5-(2-methylpropanoyl)phenyl}methyl)-2H-pyran-2-one

Traditional Name

6-ethyl-4-hydroxy-5-methyl-3-({2,4,6-trihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-5-(2-methylpropanoyl)phenyl}methyl)pyran-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(O[H])=C(C(O[H])=C1C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])C1=C(O[H])C(=C(OC1=O)C([H])([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H30O8/c1-7-17-12(6)20(27)15(24(31)32-17)8-13-21(28)14(9-16(25)10(2)3)23(30)18(22(13)29)19(26)11(4)5/h11,16,25,27-30H,2,7-9H2,1,3-6H3/t16-/m0/s1

InChI Key

OGYPSLFLRISYHG-INIZCTEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Helichrysum italicum subsp. Microphyllum	JEOL database	Taglialatela-Scafati, O., et al, J. Nat. Prod. 76, 346 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.7	ALOGPS
logP	5.04	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121.9 m³·mol⁻¹	ChemAxon
Polarizability	48.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Taglialatela-Scafati, O., et al. (2013). Taglialatela-Scafati, O., et al, J. Nat. Prod. 76, 346 (2013). J. Nat. Prod..

Showing NP-Card for heliarzanol (NP0043271)

MOL for NP0043271 (heliarzanol)

3D MOL for NP0043271 (heliarzanol)

3D SDF for NP0043271 (heliarzanol)

3D-SDF for NP0043271 (heliarzanol)

PDB for NP0043271 (heliarzanol)

3D PDB for NP0043271 (heliarzanol)

SMILES for NP0043271 (heliarzanol)

INCHI for NP0043271 (heliarzanol)

Structure for NP0043271 (heliarzanol)

3D Structure for NP0043271 (heliarzanol)