NP-MRD: Showing NP-Card for 4-hydroxytremulacin (NP0032388)

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Record Information

Version

2.0

Created at

2021-06-19 23:12:13 UTC

Updated at

2021-06-30 00:01:32 UTC

NP-MRD ID

NP0032388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxytremulacin

Provided By

JEOL Database JEOL Logo

Description

4-hydroxytremulacin is found in Dovyalis abyssinica, Dovyalis hebecarpa and Itoa orientalis. 4-hydroxytremulacin was first documented in 2006 (Rasmussen, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101123D          

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M  END


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M  END
> <DATABASE_ID>
NP0032388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C1[H])C([H])([H])OC(=O)[C@]1(O[H])C([H])=C([H])C([H])([H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c28-13-19-21(31)22(32)23(39-24(33)15-6-2-1-3-7-15)25(38-19)37-18-10-9-17(29)12-16(18)14-36-26(34)27(35)11-5-4-8-20(27)30/h1-3,5-7,9-12,19,21-23,25,28-29,31-32,35H,4,8,13-14H2/t19-,21-,22+,23-,25-,27+/m1/s1

> <INCHI_KEY>
MDHRUEIHSUOCAT-OBZVFWKUSA-N

> <FORMULA>
C27H28O12

> <MOLECULAR_WEIGHT>
544.509

> <EXACT_MASS>
544.158076342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.56248842614595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-{[(1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.759902107666666

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.409611442460807

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.5873479481189

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810929926360634

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
132.2116

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-{[(1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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 23 53  1  0
 23 54  1  0
 19 48  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  O   UNK     0      -2.960  -0.635   3.650  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.724  -0.607   2.451  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.950   0.322   1.843  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.265   1.266   2.710  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.070   1.840   1.915  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.836   0.751   1.683  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.817   0.903   0.740  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.175   2.120   0.150  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.202   2.174  -0.796  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.874   1.015  -1.152  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.865   1.113  -2.082  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.539  -0.204  -0.575  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.509  -0.270   0.382  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.133  -1.616   0.954  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.174  -2.231   0.083  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.654  -3.170  -0.782  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.814  -3.570  -0.802  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.536  -3.677  -1.719  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.349  -2.642  -2.149  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.301  -4.694  -0.986  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.355  -6.001  -1.290  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.435  -6.620  -2.406  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.591  -5.750  -2.884  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.155  -4.306  -2.979  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.332  -3.641  -4.004  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.577   2.874   2.660  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.288   3.999   2.880  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.546   5.102   3.539  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.668   5.408   2.707  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.461   3.577   3.762  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.370   4.660   3.963  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.217   2.402   3.128  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.209   2.004   4.094  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.295  -1.564   1.470  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.288  -2.449   1.911  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.859  -3.365   1.026  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.439  -3.403  -0.303  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.448  -2.528  -0.746  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.871  -1.612   0.137  0.00  0.00           C+0
HETATM   40  H   UNK     0      -0.890   0.733   3.595  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.430   2.221   0.949  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.686   3.053   0.408  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.477   3.122  -1.250  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.240   0.230  -2.236  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.067  -1.110  -0.860  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.670  -1.517   1.941  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.024  -2.236   1.111  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.125  -2.173  -2.865  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.913  -4.315  -0.170  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.016  -6.655  -0.724  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.830  -7.587  -2.077  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.251  -6.820  -3.238  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.937  -6.091  -3.866  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.439  -5.813  -2.195  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.634   4.372   1.907  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.939   4.778   4.508  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.035   6.018   3.680  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.125   4.557   2.564  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.097   3.273   4.752  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.159   4.257   4.383  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.786   2.745   2.256  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.240   1.024   4.138  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.625  -2.428   2.946  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.631  -4.048   1.372  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.881  -4.116  -0.994  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.112  -2.566  -1.781  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.088  -0.954  -0.233  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   34    1    3                                                  
CONECT    3    4    2                                                       
CONECT    4    5   32    3   40                                             
CONECT    5    4   26    6   41                                             
CONECT    6    7    5                                                       
CONECT    7    6   13    8                                                  
CONECT    8    9    7   42                                                  
CONECT    9   10    8   43                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   44                                                       
CONECT   12   13   10   45                                                  
CONECT   13    7   12   14                                                  
CONECT   14   13   15   46   47                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   20   24   19                                             
CONECT   19   18   48                                                       
CONECT   20   18   21   49                                                  
CONECT   21   20   22   50                                                  
CONECT   22   21   23   51   52                                             
CONECT   23   22   24   53   54                                             
CONECT   24   18   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27    5                                                       
CONECT   27   30   26   28   55                                             
CONECT   28   29   27   56   57                                             
CONECT   29   28   58                                                       
CONECT   30   32   27   31   59                                             
CONECT   31   30   60                                                       
CONECT   32    4   30   33   61                                             
CONECT   33   32   62                                                       
CONECT   34    2   39   35                                                  
CONECT   35   36   34   63                                                  
CONECT   36   35   37   64                                                  
CONECT   37   36   38   65                                                  
CONECT   38   39   37   66                                                  
CONECT   39   38   34   67                                                  
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
   -2.9601   -0.6349    3.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.6071    2.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0702    1.8396    1.9150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8363    0.7514    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1748    2.1200    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    2.1738   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    1.0148   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    1.1134   -2.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.2035   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.2702    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.6157    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -2.2314    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8136   -3.5699   -0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.6771   -1.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3489   -2.6418   -2.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -4.6940   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -6.0007   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5906   -5.7502   -2.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5456    5.1018    3.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    5.4077    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    3.5774    3.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3704    4.6604    3.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2946   -1.5640    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -2.4493    1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -3.3654    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -3.4031   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -2.5283   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -1.6117    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6856    3.0533    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    3.1220   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    0.2304   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -1.1101   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.5169    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -2.2356    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -2.1726   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -4.3149   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9365   -6.0914   -3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -5.8127   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    4.3723    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    4.7780    4.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7862    2.7452    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403    1.0239    4.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248   -2.4279    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309   -4.0481    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812   -4.1161   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -2.5655   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.9536   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 34  1  0
 35 36  2  0
  2  1  2  0
 36 37  1  0
  6  7  1  0
 38 39  1  0
  7 13  2  0
 13 12  1  0
 39 34  2  0
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  5  4  1  0
 10  9  1  0
  4 32  1  0
  9  8  2  0
  8  7  1  0
 32 30  1  0
 13 14  1  0
 30 27  1  0
 14 15  1  0
 27 26  1  0
 15 16  1  0
 26  5  1  0
 10 11  1  0
 16 18  1  0
 30 31  1  0
 16 17  2  0
 18 20  1  0
 32 33  1  0
  4  3  1  0
 37 38  2  0
 28 29  1  0
 18 24  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 34 35  1  0
 24 25  2  0
  3  2  1  0
 18 19  1  6
 27 28  1  0
  5  6  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 35 63  1  0
  5 41  1  6
 30 59  1  1
 31 60  1  0
 32 61  1  6
 33 62  1  0
  4 40  1  1
 28 56  1  0
 28 57  1  0
 27 55  1  6
 29 58  1  0
 12 45  1  0
  9 43  1  0
  8 42  1  0
 14 46  1  0
 14 47  1  0
 11 44  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 19 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈O₁₂

Average Mass

544.5090 Da

Monoisotopic Mass

544.15808 Da

IUPAC Name

(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-{[(1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate

Traditional Name

(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-{[(1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C1[H])C([H])([H])OC(=O)[C@]1(O[H])C([H])=C([H])C([H])([H])C([H])([H])C1=O

InChI Identifier

InChI=1S/C27H28O12/c28-13-19-21(31)22(32)23(39-24(33)15-6-2-1-3-7-15)25(38-19)37-18-10-9-17(29)12-16(18)14-36-26(34)27(35)11-5-4-8-20(27)30/h1-3,5-7,9-12,19,21-23,25,28-29,31-32,35H,4,8,13-14H2/t19-,21-,22+,23-,25-,27+/m1/s1

InChI Key

MDHRUEIHSUOCAT-OBZVFWKUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Dovyalis abyssinica	JEOL database	Rasmussen, B., et al, J. Nat. Prod. 69, 1300 (2006)
Dovyalis hebecarpa	Plant	KNApSAcK
Itoa orientalis	Plant	KNApSAcK

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	1.22	ALOGPS
logP	1.76	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	132.21 m³·mol⁻¹	ChemAxon
Polarizability	53.56 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	Yes	ChemAxon

External Links

Not Available

References

General References

Rasmussen, B., et al. (2006). Rasmussen, B., et al, J. Nat. Prod. 69, 1300 (2006) . J. Nat. Prod..

Showing NP-Card for 4-hydroxytremulacin (NP0032388)

MOL for NP0032388 (4-hydroxytremulacin)

3D MOL for NP0032388 (4-hydroxytremulacin)

3D SDF for NP0032388 (4-hydroxytremulacin)

3D-SDF for NP0032388 (4-hydroxytremulacin)

PDB for NP0032388 (4-hydroxytremulacin)

3D PDB for NP0032388 (4-hydroxytremulacin)

SMILES for NP0032388 (4-hydroxytremulacin)

INCHI for NP0032388 (4-hydroxytremulacin)

Structure for NP0032388 (4-hydroxytremulacin)

3D Structure for NP0032388 (4-hydroxytremulacin)