NP-MRD: Showing NP-Card for hydroxytenellic acid B (NP0037031)

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Record Information

Version

2.0

Created at

2021-06-20 20:03:07 UTC

Updated at

2021-06-30 00:09:00 UTC

NP-MRD ID

NP0037031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hydroxytenellic acid B

Provided By

JEOL Database JEOL Logo

Description

ZINC207173757 belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. hydroxytenellic acid B is found in Penicillium sp. MA-37. hydroxytenellic acid B was first documented in 2012 (Zhang, Y., et al.). Based on a literature review very few articles have been published on ZINC207173757.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122033D          

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     RDKit          3D

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    1.5552    1.1109    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    1.3578   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.6928    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    2.3267    4.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674    3.3971    4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    4.0707    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    4.3333    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    4.2842    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    5.3087    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    4.1515    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    1.7825   -3.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0  0  0  0
  4  5  1  0  0  0  0
 26 27  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
 12 13  2  0  0  0  0
 18 19  2  0  0  0  0
  8  9  1  0  0  0  0
 19 21  1  0  0  0  0
  4 11  2  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 13 25  1  0  0  0  0
 19 20  1  0  0  0  0
  3  2  1  0  0  0  0
 22 23  1  0  0  0  0
 25  3  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
  5 32  1  6  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  6  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 28 54  1  0  0  0  0
 18 46  1  0  0  0  0
 21 50  1  0  0  0  0
 17 45  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
  6 33  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(OC([H])([H])[H])C(=C([H])C([H])=C1OC1=C(O[H])C([H])=C(C([H])=C1C([H])([H])O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-11(2)7-15(23)14-5-6-17(18(21(25)26)20(14)27-4)28-19-13(10-22)8-12(3)9-16(19)24/h5-6,8-9,11,15,22-24H,7,10H2,1-4H3,(H,25,26)/t15-/m0/s1

> <INCHI_KEY>
UBLWVDAGKZUFHH-HNNXBMFYSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.781293801709616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-1-hydroxy-3-methylbutyl]-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxybenzoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.3192863553333334

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.414686433430075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1795894837863665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9533196084552165

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
104.76449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S)-1-hydroxy-3-methylbutyl]-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -0.2810   -0.7198   -3.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -1.1588   -3.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -0.5476   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -1.1834   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -2.5106   -0.6970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3560   -3.3810    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -2.3285   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -3.5087   -0.9807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0252   -3.1620   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -4.8224   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.5541    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    0.6529    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.2503   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    2.4652   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    2.6498    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    2.0249    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    1.2475   -0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    2.1948    1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316    3.0092    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983    3.2147    3.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    3.6818    2.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    3.5242    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    4.2688    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    3.6482    2.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.6469   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.2587   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    1.5685   -3.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    1.4186   -2.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.3117   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.7826   -4.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -1.3911   -3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.0009   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -3.3268    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -2.1692    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -1.4240   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -3.6555   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -3.0073    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -2.2477   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -3.9657   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -5.6031   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -5.1886   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -4.7058    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.0124    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    1.1109    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    1.3578   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.6928    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    2.3267    4.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674    3.3971    4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    4.0707    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    4.3333    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    4.2842    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    5.3087    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    4.1515    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    1.7825   -3.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0
  4  5  1  0
 26 27  2  0
 11 12  1  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
 16 18  1  0
 12 13  2  0
 18 19  2  0
  8  9  1  0
 19 21  1  0
  4 11  2  0
 21 22  2  0
 22 15  1  0
  8 10  1  0
 16 17  1  0
 13 25  1  0
 19 20  1  0
  3  2  1  0
 22 23  1  0
 25  3  2  0
 23 24  1  0
 25 26  1  0
  5  6  1  0
  3  4  1  0
  2  1  1  0
 11 43  1  0
 12 44  1  0
  5 32  1  6
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 28 54  1  0
 18 46  1  0
 21 50  1  0
 17 45  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
  6 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  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      -0.281  -0.720  -3.656  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.913  -1.159  -3.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.059  -0.548  -1.780  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.562  -1.183  -0.629  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.171  -2.511  -0.697  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.356  -3.381   0.306  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.682  -2.329  -0.477  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.540  -3.509  -0.981  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.025  -3.162  -0.835  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.248  -4.822  -0.257  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.751  -0.554   0.615  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.446   0.653   0.717  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.986   1.250  -0.425  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.646   2.465  -0.382  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.529   2.650   0.658  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.781   2.025   0.639  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.198   1.248  -0.406  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.674   2.195   1.692  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.332   3.009   2.776  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.298   3.215   3.905  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.101   3.682   2.764  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.192   3.524   1.702  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.888   4.269   1.731  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.023   3.648   2.672  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.792   0.647  -1.675  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.373   1.259  -2.882  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.790   1.569  -3.902  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.707   1.419  -2.744  0.00  0.00           O+0
HETATM   29  H   UNK     0      -0.557   0.312  -3.409  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.114  -0.783  -4.735  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.106  -1.391  -3.399  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.013  -3.001  -1.659  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.326  -3.327   0.244  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.885  -2.169   0.591  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.016  -1.424  -1.002  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.337  -3.656  -2.049  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.295  -3.007   0.216  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.268  -2.248  -1.386  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.654  -3.966  -1.232  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.951  -5.603  -0.567  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.243  -5.189  -0.488  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.332  -4.706   0.829  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.356  -1.012   1.522  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.555   1.111   1.698  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.562   1.358  -1.143  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.637   1.693   1.658  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.922   2.327   4.052  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.767   3.397   4.845  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.946   4.071   3.692  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.837   4.333   3.596  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.397   4.284   0.754  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.055   5.309   2.033  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.192   4.152   2.658  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.980   1.783  -3.616  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3    2   25    4                                                  
CONECT    4    5   11    3                                                  
CONECT    5    4    7    6   32                                             
CONECT    6    5   33                                                       
CONECT    7    5    8   34   35                                             
CONECT    8    7    9   10   36                                             
CONECT    9    8   37   38   39                                             
CONECT   10    8   40   41   42                                             
CONECT   11   12    4   43                                                  
CONECT   12   11   13   44                                                  
CONECT   13   14   12   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   45                                                       
CONECT   18   16   19   46                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   47   48   49                                             
CONECT   21   19   22   50                                                  
CONECT   22   21   15   23                                                  
CONECT   23   22   24   51   52                                             
CONECT   24   23   53                                                       
CONECT   25   13    3   26                                                  
CONECT   26   28   27   25                                                  
CONECT   27   26                                                            
CONECT   28   26   54                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
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    5.6736    2.1948    1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316    3.0092    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983    3.2147    3.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    3.6818    2.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    3.5242    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    4.2688    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    3.6482    2.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.6469   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.2587   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    1.5685   -3.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    1.4186   -2.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.3117   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.7826   -4.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -1.3911   -3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.0009   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -3.3268    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -2.1692    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -1.4240   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -3.6555   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -3.0073    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -2.2477   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -3.9657   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -5.6031   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -5.1886   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -4.7058    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.0124    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    1.1109    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    1.3578   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.6928    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    2.3267    4.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674    3.3971    4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    4.0707    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    4.3333    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    4.2842    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    5.3087    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    4.1515    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    1.7825   -3.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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 13 14  1  0
  5  7  1  0
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  7  8  1  0
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  8  9  1  0
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  4 11  2  0
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  3  2  1  0
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 23 24  1  0
 25 26  1  0
  5  6  1  0
  3  4  1  0
  2  1  1  0
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  5 32  1  6
  7 34  1  0
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  8 36  1  6
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  9 38  1  0
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 23 52  1  0
 24 53  1  0
  6 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₇

Average Mass

390.4320 Da

Monoisotopic Mass

390.16785 Da

IUPAC Name

3-[(1S)-1-hydroxy-3-methylbutyl]-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxybenzoic acid

Traditional Name

3-[(1S)-1-hydroxy-3-methylbutyl]-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(OC([H])([H])[H])C(=C([H])C([H])=C1OC1=C(O[H])C([H])=C(C([H])=C1C([H])([H])O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H26O7/c1-11(2)7-15(23)14-5-6-17(18(21(25)26)20(14)27-4)28-19-13(10-22)8-12(3)9-16(19)24/h5-6,8-9,11,15,22-24H,7,10H2,1-4H3,(H,25,26)/t15-/m0/s1

InChI Key

UBLWVDAGKZUFHH-HNNXBMFYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Penicillium sp. MA-37	JEOL database	Zhang, Y., et al, J. Nat. Prod. 75, 1888 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
O-methoxybenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Benzyl alcohol
M-cresol
Phenol ether
Methoxybenzene
Toluene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Secondary alcohol
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Primary alcohol
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic alcohol
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.92	ALOGPS
logP	3.32	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.76 m³·mol⁻¹	ChemAxon
Polarizability	41.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29215272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71608329

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, Y., et al. (2012). Zhang, Y., et al, J. Nat. Prod. 75, 1888 (2012). J. Nat. Prod..

Showing NP-Card for hydroxytenellic acid B (NP0037031)

MOL for NP0037031 (hydroxytenellic acid B)

3D MOL for NP0037031 (hydroxytenellic acid B)

3D SDF for NP0037031 (hydroxytenellic acid B)

3D-SDF for NP0037031 (hydroxytenellic acid B)

PDB for NP0037031 (hydroxytenellic acid B)

3D PDB for NP0037031 (hydroxytenellic acid B)

SMILES for NP0037031 (hydroxytenellic acid B)

INCHI for NP0037031 (hydroxytenellic acid B)

Structure for NP0037031 (hydroxytenellic acid B)

3D Structure for NP0037031 (hydroxytenellic acid B)