NP-MRD: Showing NP-Card for Adipostatin A (NP0005177)

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Record Information

Version

2.0

Created at

2020-12-09 02:30:05 UTC

Updated at

2021-08-19 23:59:37 UTC

NP-MRD ID

NP0005177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adipostatin A

Provided By

NPAtlas

Description

Adipostatin A, also known as PDR or cardol, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Adipostatin A is found in Angelica keiskei, Ardisia brevicaulis, Ardisia elliptica, Ardisia gigantifolia, Baccharis quitensis, Embelia ribes, Gloeostereum incarnatum, Grevillea robusta, Streptomyces and Streptomyces cyaneus. Adipostatin A was first documented in 1986 (PMID: 3742608). Based on a literature review a small amount of articles have been published on Adipostatin A (PMID: 1500355) (PMID: 21462031).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118173D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118173D          

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    3.3427   -2.6849    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5376   -1.2119    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 20  2  0  0  0  0
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 21 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
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  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
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  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
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 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 17 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005177

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

> <INCHI_KEY>
KVVSCMOUFCNCGX-UHFFFAOYSA-N

> <FORMULA>
C21H36O2

> <MOLECULAR_WEIGHT>
320.5093

> <EXACT_MASS>
320.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26219880643572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-pentadecylbenzene-1,3-diol

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
8.103497872

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
99.475

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cardol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 22 58  1  0
 23 59  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      -6.788  -2.143  -1.035  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.429  -0.808  -0.750  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.361   0.152  -0.208  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.279   0.292  -1.277  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.238   1.247  -0.715  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.112   1.473  -1.673  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.124   2.433  -1.075  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.565   1.889   0.213  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.883   0.575  -0.081  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.284  -0.034   1.189  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.745   0.882   1.810  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.889   1.179   0.898  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.656  -0.025   0.460  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.231  -0.732   1.640  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.020  -1.967   1.228  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.118  -1.526   0.342  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.902  -1.472  -1.017  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.926  -1.062  -1.836  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.736  -0.997  -3.207  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.141  -0.715  -1.289  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.359  -0.769   0.069  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.581  -0.419   0.604  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.332  -1.182   0.899  0.00  0.00           C+0
HETATM   24  H   UNK     0      -7.445  -2.977  -0.690  0.00  0.00           H+0
HETATM   25  H   UNK     0      -6.580  -2.201  -2.112  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.829  -2.197  -0.457  0.00  0.00           H+0
HETATM   27  H   UNK     0      -8.244  -0.911  -0.005  0.00  0.00           H+0
HETATM   28  H   UNK     0      -7.786  -0.346  -1.693  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.940  -0.224   0.727  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.853   1.119  -0.007  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.849  -0.683  -1.513  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.710   0.776  -2.173  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.694   2.204  -0.450  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.817   0.693   0.176  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.633   0.532  -2.013  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.505   1.934  -2.620  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.579   3.421  -0.849  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.260   2.606  -1.761  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.321   1.716   1.001  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.837   2.616   0.654  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.081   0.651  -0.824  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.606  -0.186  -0.438  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.139  -1.006   0.893  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.126  -0.124   1.910  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.143   0.399   2.724  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.310   1.836   2.139  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.577   1.817   0.038  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.603   1.825   1.481  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.531   0.367  -0.137  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.100  -0.681  -0.230  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.869  -0.015   2.197  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.470  -1.097   2.356  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.466  -2.467   2.102  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.343  -2.685   0.751  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.935  -1.750  -1.420  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.394  -0.145  -3.650  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.935  -0.395  -1.948  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.767   0.526   0.877  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.538  -1.212   1.958  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   27   28                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   31   32                                             
CONECT    5    4    6   33   34                                             
CONECT    6    5    7   35   36                                             
CONECT    7    6    8   37   38                                             
CONECT    8    7    9   39   40                                             
CONECT    9    8   10   41   42                                             
CONECT   10    9   11   43   44                                             
CONECT   11   10   12   45   46                                             
CONECT   12   11   13   47   48                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   15   51   52                                             
CONECT   15   14   16   53   54                                             
CONECT   16   15   17   23                                                  
CONECT   17   16   18   55                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   56                                                       
CONECT   20   18   21   57                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   58                                                       
CONECT   23   21   16   59                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

RDKit          3D

59 59  0  0  0  0  0  0  0  0999 V2000
   -6.7879   -2.1435   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286   -0.8083   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613    0.1516   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    0.2924   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384    1.2466   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    1.4726   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    2.4331   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    1.8888    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    0.5747   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -0.0341    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.8822    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.1793    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -0.0252    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -0.7320    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203   -1.9673    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -1.5264    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -1.4718   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -1.0616   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -0.9969   -3.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -0.7152   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591   -0.7692    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -0.4194    0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315   -1.1815    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4449   -2.9772   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805   -2.2009   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286   -2.1970   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2438   -0.9113   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7864   -0.3459   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9396   -0.2243    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8528    1.1194   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -0.6829   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    0.7757   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935    2.2042   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    0.6927    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.5317   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    1.9335   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    3.4205   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    2.6060   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    1.7155    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.6156    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.6507   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -0.1864   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.0062    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -0.1243    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    0.3988    2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    1.8357    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    1.8171    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    1.8248    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    0.3670   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -0.6811   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -0.0148    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -1.0970    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -2.4672    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -2.6849    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -1.7503   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -0.1454   -3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9348   -0.3950   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665    0.5263    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -1.2119    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-N-Pentadecylresorcinol	ChEBI
5-Pentadecylresorcinol	ChEBI
PDR	ChEBI
Cardol	Kegg
5-Pentadecyl-1,3-benzenediol	HMDB
5-Pentadecyl-resorcinol	HMDB
5-Pentadecylbenzene-1,3-diol	HMDB
Adipostatin a	ChEBI

Chemical Formula

C₂₁H₃₆O₂

Average Mass

320.5093 Da

Monoisotopic Mass

320.27153 Da

IUPAC Name

5-pentadecylbenzene-1,3-diol

Traditional Name

cardol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

InChI Key

KVVSCMOUFCNCGX-UHFFFAOYSA-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
Anacardium occidentale	KNApSAcK Database	22123792
Angelica keiskei	LOTUS Database	35616633
Ardisia brevicaulis	LOTUS Database	35616633
Ardisia elliptica	LOTUS Database	35616633
Ardisia gigantifolia	LOTUS Database	35616633
Baccharis quitensis	LOTUS Database	35616633
Embelia ribes	LOTUS Database	35616633
Ginkgo biloba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Gloeostereum incarnatum	LOTUS Database	35616633
Grevillea robusta	LOTUS Database	35616633
Hordeum vulgare	FooDB	PHENOL EXPLORER
Mangifera indica	KNApSAcK Database	22123792
Secale cereale	FooDB	PHENOL EXPLORER
Streptomyces	NPAtlas	1500355
Streptomyces cyaneus	LOTUS Database	35616633
Triticum aestivum	FooDB	PHENOL EXPLORER
Triticum durum	FooDB	PHENOL EXPLORER

Species Where Detected

Species Name	Source	Reference
Streptomyces cyaneus 2007-SV1	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenediols

Direct Parent

Resorcinols

Alternative Parents

Not Available

Substituents

Not Available

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	0.0021 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.18	ALOGPS
logP	8.1	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	99.48 m³·mol⁻¹	ChemAxon
Polarizability	42.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008167

HMDB ID

HMDB0031009

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adipostatin_A

METLIN ID

Not Available

PubChem Compound

76617

PDB ID

Not Available

ChEBI ID

2120

Good Scents ID

rw1824171

References

General References

Tsuge N, Mizokami M, Imai S, Shimazu A, Seto H: Adipostatins A and B, new inhibitors of glycerol-3-phosphate dehydrogenase. J Antibiot (Tokyo). 1992 Jun;45(6):886-91. doi: 10.7164/antibiotics.45.886. [PubMed:1500355 ]
Tanaka A, Arai Y, Kim SN, Ham J, Usuki T: Synthesis and biological evaluation of bilobol and adipostatin A. J Asian Nat Prod Res. 2011 Apr;13(4):290-6. doi: 10.1080/10286020.2011.554828. [PubMed:21462031 ]
Dunn IS, Liberato DJ, Castagnoli N Jr, Byers VS: Influence of chemical reactivity of urushiol-type haptens on sensitization and the induction of tolerance. Cell Immunol. 1986 Jan;97(1):189-96. doi: 10.1016/0008-8749(86)90388-6. [PubMed:3742608 ]

Showing NP-Card for Adipostatin A (NP0005177)

MOL for NP0005177 (Adipostatin A)

3D MOL for NP0005177 (Adipostatin A)

3D SDF for NP0005177 (Adipostatin A)

3D-SDF for NP0005177 (Adipostatin A)

PDB for NP0005177 (Adipostatin A)

3D PDB for NP0005177 (Adipostatin A)

SMILES for NP0005177 (Adipostatin A)

INCHI for NP0005177 (Adipostatin A)

Structure for NP0005177 (Adipostatin A)

3D Structure for NP0005177 (Adipostatin A)