NP-MRD: Showing NP-Card for Pestalone (NP0003947)

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Record Information

Version

1.0

Created at

2020-12-09 01:29:02 UTC

Updated at

2021-07-15 16:47:49 UTC

NP-MRD ID

NP0003947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pestalone

Provided By

NPAtlas

Description

Pestalone is found in Bacterium and Pestalotia sp.. It was first documented in 2001 (PMID: 11720529). Based on a literature review very few articles have been published on 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117513D          

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     RDKit          3D

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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 12  3  1  0  0  0  0
 24 15  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
 11 36  1  0  0  0  0
 17 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(C(=O)C2=C(O[H])C(Cl)=C(C(Cl)=C2OC([H])([H])[H])C([H])([H])[H])=C1C([H])=O)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20Cl2O6/c1-9(2)5-6-11-13(25)7-14(26)12(8-24)15(11)19(27)16-20(28)17(22)10(3)18(23)21(16)29-4/h5,7-8,25-26,28H,6H2,1-4H3

> <INCHI_KEY>
ACRANQNXYMAQKJ-UHFFFAOYSA-N

> <FORMULA>
C21H20Cl2O6

> <MOLECULAR_WEIGHT>
439.29

> <EXACT_MASS>
438.0636938

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
44.0927993529626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzaldehyde

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
6.826811708666666

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.720115713572846

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.380961109114128

> <JCHEM_PKA_STRONGEST_BASIC>
-4.936370224653979

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
114.517

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -1.3437    0.5224   -2.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    0.9799   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    0.9162   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    1.9970   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    3.3016   -1.6361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    2.0935    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    3.2407    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    1.0770    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    1.2272    2.8707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    0.0281    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -0.9869    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.0878    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -1.3163    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -2.3192    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.8826    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -3.2876   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -4.3040    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -3.9178    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -3.8405   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -5.2167   -0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -3.0689   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -1.7115   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -0.9452   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -1.1225   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.2862    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    0.9934   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982    1.8038    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787    2.4732   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    2.1129    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -0.2503   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.1276   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    1.3880   -3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    4.2343    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    3.2428   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001    3.1415    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -1.0279    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -5.3081    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -5.9259   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -3.5060   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -1.4013   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.1628    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    0.9117    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.8978   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    1.6438   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    2.8463    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    3.1929   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    1.3322    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    3.1070    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    2.1451    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 12  3  1  0
 24 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 11 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 29 48  1  0
 29 49  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      -1.344   0.522  -2.913  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.113   0.980  -1.635  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.924   0.916  -0.531  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.809   1.997  -0.410  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      -2.832   3.302  -1.636  0.00  0.00          Cl+0
HETATM    6  C   UNK     0      -3.678   2.094   0.607  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.594   3.241   0.769  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.705   1.077   1.566  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -4.871   1.227   2.871  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -2.865   0.028   1.457  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.878  -0.987   2.368  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.909  -0.088   0.372  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.195  -1.316   0.317  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.075  -2.319   0.613  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.081  -1.883   0.079  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.218  -3.288  -0.017  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.657  -4.304   0.471  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.811  -3.918   1.055  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.432  -3.841  -0.487  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.617  -5.217  -0.609  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.485  -3.069  -0.846  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.365  -1.712  -0.741  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.458  -0.945  -1.103  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.174  -1.123  -0.277  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.293   0.286   0.038  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.457   0.993  -0.497  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.198   1.804   0.244  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.379   2.473  -0.384  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.875   2.113   1.685  0.00  0.00           C+0
HETATM   30  H   UNK     0      -0.563  -0.250  -3.220  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.353   0.128  -2.991  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.165   1.388  -3.616  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.062   4.234   0.753  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.321   3.243  -0.076  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.200   3.142   1.710  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.503  -1.028   3.146  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.628  -5.308   0.499  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.955  -5.926  -0.399  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.417  -3.506  -1.209  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.324  -1.401  -1.464  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.679   0.163   1.218  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.442   0.912   0.254  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.722   0.898  -1.547  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.000   1.644  -0.842  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.031   2.846   0.443  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.076   3.193  -1.151  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.265   1.332   2.354  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.351   3.107   1.934  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.759   2.145   1.780  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   33   34   35                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   36                                                       
CONECT   12   10   13    3                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   24                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19   38                                                       
CONECT   21   19   22   39                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   40                                                       
CONECT   24   22   25   15                                                  
CONECT   25   24   26   41   42                                             
CONECT   26   25   27   43                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   44   45   46                                             
CONECT   29   27   47   48   49                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36   11                                                            
CONECT   37   17                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   23                                                            
CONECT   41   25                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   28                                                            
CONECT   45   28                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   29                                                            
CONECT   49   29                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
   -1.3437    0.5224   -2.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    0.9799   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    0.9162   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    1.9970   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    3.3016   -1.6361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    2.0935    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    3.2407    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    1.0770    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    1.2272    2.8707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    0.0281    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -0.9869    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.0878    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -1.3163    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -2.3192    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.8826    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -3.2876   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -4.3040    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -3.9178    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -3.8405   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -5.2167   -0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -3.0689   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -1.7115   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -0.9452   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -1.1225   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.2862    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    0.9934   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982    1.8038    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787    2.4732   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    2.1129    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -0.2503   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.1276   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    1.3880   -3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    4.2343    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    3.2428   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001    3.1415    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -1.0279    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -5.3081    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -5.9259   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -3.5060   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -1.4013   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.1628    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    0.9117    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.8978   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    1.6438   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    2.8463    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    3.1929   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    1.3322    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    3.1070    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    2.1451    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 12  3  1  0
 24 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 11 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀Cl₂O₆

Average Mass

439.2900 Da

Monoisotopic Mass

438.06369 Da

IUPAC Name

2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzaldehyde

Traditional Name

2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzaldehyde

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C(C)=C(Cl)C(O)=C1C(=O)C1=C(C=O)C(O)=CC(O)=C1CC=C(C)C

InChI Identifier

InChI=1S/C21H20Cl2O6/c1-9(2)5-6-11-13(25)7-14(26)12(8-24)15(11)19(27)16-20(28)17(22)10(3)18(23)21(16)29-4/h5,7-8,25-26,28H,6H2,1-4H3

InChI Key

ACRANQNXYMAQKJ-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
Bacterium; sewage; soil	LOTUS Database	35616633
Pestalotia sp.	NPAtlas	11720529

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Methoxyphenol
Hydroxybenzaldehyde
Benzoyl
Methoxybenzene
Benzaldehyde
1,3-dichlorobenzene
Aryl ketone
Anisole
4-halophenol
Resorcinol
2-halophenol
Phenol ether
4-chlorophenol
M-cresol
Phenoxy compound
2-chlorophenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Chlorobenzene
Aryl-aldehyde
Halobenzene
Toluene
Phenol
Aryl chloride
Aryl halide
Vinylogous acid
Ketone
Ether
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
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	4.73	ALOGPS
logP	6.83	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	5.38	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.52 m³·mol⁻¹	ChemAxon
Polarizability	44.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012078

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8247418

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10071878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cueto M, Jensen PR, Kauffman C, Fenical W, Lobkovsky E, Clardy J: Pestalone, a new antibiotic produced by a marine fungus in response to bacterial challenge. J Nat Prod. 2001 Nov;64(11):1444-6. doi: 10.1021/np0102713. [PubMed:11720529 ]

Showing NP-Card for Pestalone (NP0003947)

MOL for NP0003947 (Pestalone)

3D MOL for NP0003947 (Pestalone)

3D SDF for NP0003947 (Pestalone)

3D-SDF for NP0003947 (Pestalone)

PDB for NP0003947 (Pestalone)

3D PDB for NP0003947 (Pestalone)

SMILES for NP0003947 (Pestalone)

INCHI for NP0003947 (Pestalone)

Structure for NP0003947 (Pestalone)

3D Structure for NP0003947 (Pestalone)