NP-MRD: Showing NP-Card for Maculalactone K (NP0023684)

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Record Information

Version

2.0

Created at

2021-01-06 08:44:34 UTC

Updated at

2021-07-15 17:42:25 UTC

NP-MRD ID

NP0023684

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maculalactone K

Provided By

NPAtlas

Description

Maculalactone K is found in Kyrtuthrix and Kyrtuthrix maculans. Based on a literature review very few articles have been published on Maculalactone K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120433D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242120433D          

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M  END
> <DATABASE_ID>
NP0023684

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C(=O)O[C@]23[C@@]([H])(O[C@]12[C@](O[H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)C([H])([H])[C@@]3([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O6/c35-28-21-27(24-15-7-2-8-16-24)33-29(25-17-9-3-10-18-25)39-34(33,32(28,38)26-19-11-4-12-20-26)31(37,30(36)40-33)22-23-13-5-1-6-14-23/h1-20,27,29,37-38H,21-22H2/t27-,29-,31-,32-,33+,34-/m0/s1

> <INCHI_KEY>
GFAMJDLEQYJMPF-DLMDRUJCSA-N

> <FORMULA>
C34H28O6

> <MOLECULAR_WEIGHT>
532.592

> <EXACT_MASS>
532.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.147812773573364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6R,9S,11S)-9-benzyl-2,9-dihydroxy-2,5,11-triphenyl-7,10-dioxatricyclo[4.3.2.0^{1,6}]undecane-3,8-dione

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.623309115

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.503237075412303

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.79135471828449

> <JCHEM_PKA_STRONGEST_BASIC>
-4.313230048069184

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
146.41299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6R,9S,11S)-9-benzyl-2,9-dihydroxy-2,5,11-triphenyl-7,10-dioxatricyclo[4.3.2.0^{1,6}]undecane-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 74  0  0  0  0  0  0  0  0999 V2000
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 21 22  2  0
 15 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 32  2  1  0
 40 35  1  0
 23  4  1  0
 31 26  1  0
 25  4  1  0
 11  6  1  0
 22 17  1  0
  5 41  1  1
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
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 16 49  1  0
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 25 55  1  1
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  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  O   UNK     0       1.976  -1.632   1.281  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.081  -0.997   0.639  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.213  -1.411   0.452  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.980  -0.240   0.318  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.567   0.194   1.615  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.318  -0.865   2.288  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.510  -1.289   1.738  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.278  -2.283   2.308  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.880  -2.901   3.466  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.693  -2.498   4.038  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.923  -1.492   3.455  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.315   1.503   1.516  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.380   2.511   1.004  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.308   3.590   1.526  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.529   2.187  -0.159  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.403   2.545  -1.265  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.579   3.174  -0.319  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.977   3.602  -1.568  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.963   4.527  -1.777  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.606   5.072  -0.703  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.238   4.671   0.574  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.226   3.724   0.764  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.121   0.792  -0.334  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.612   0.287  -1.573  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.762  -0.178  -0.927  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.151  -1.462  -1.576  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.237  -2.450  -1.895  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.629  -3.634  -2.499  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.948  -3.848  -2.794  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.874  -2.889  -2.491  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.468  -1.720  -1.892  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.271   0.336  -0.042  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.922   1.123   0.860  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.067   0.074  -1.299  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.376  -0.528  -0.962  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.594  -1.888  -0.917  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.846  -2.359  -0.588  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.920  -1.526  -0.293  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.685  -0.177  -0.343  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.449   0.311  -0.667  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.676   0.413   2.282  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.858  -0.826   0.828  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.216  -2.592   1.845  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.472  -3.694   3.939  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.393  -2.995   4.951  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.005  -1.185   3.904  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.149   1.423   0.778  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.697   1.748   2.532  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.874   3.372  -1.044  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.451   3.155  -2.414  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.208   4.803  -2.791  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.398   5.815  -0.862  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.761   5.117   1.395  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.996   3.473   1.782  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.588   0.566  -0.972  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.191  -2.321  -1.682  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.917  -4.401  -2.746  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.246  -4.763  -3.260  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.926  -3.071  -2.732  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.247  -0.994  -1.674  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.685   0.688   1.294  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.498  -0.638  -1.916  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.288   1.016  -1.850  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.771  -2.585  -1.147  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.014  -3.432  -0.553  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.897  -1.952  -0.037  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.480   0.504  -0.124  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.331   1.396  -0.688  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23   25                                             
CONECT    5    4    6   12   41                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11   45                                                  
CONECT   11   10    6   46                                                  
CONECT   12    5   13   47   48                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   23                                             
CONECT   16   15   49                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19   50                                                  
CONECT   19   18   20   51                                                  
CONECT   20   19   21   52                                                  
CONECT   21   20   22   53                                                  
CONECT   22   21   17   54                                                  
CONECT   23   15   24   32    4                                             
CONECT   24   23   25                                                       
CONECT   25   24   26    4   55                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   56                                                  
CONECT   28   27   29   57                                                  
CONECT   29   28   30   58                                                  
CONECT   30   29   31   59                                                  
CONECT   31   30   26   60                                                  
CONECT   32   23   33   34    2                                             
CONECT   33   32   61                                                       
CONECT   34   32   35   62   63                                             
CONECT   35   34   36   40                                                  
CONECT   36   35   37   64                                                  
CONECT   37   36   38   65                                                  
CONECT   38   37   39   66                                                  
CONECT   39   38   40   67                                                  
CONECT   40   39   35   68                                                  
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   25                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   34                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

RDKit          3D

68 74  0  0  0  0  0  0  0  0999 V2000
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   -1.9228   -1.4919    3.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5293    2.1874   -0.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9628    4.5269   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4800    0.5038   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    1.3957   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  8  9  2  0
  9 10  1  0
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 31 26  1  0
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 38 66  1  0
 39 67  1  0
 40 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₂₈O₆

Average Mass

532.5920 Da

Monoisotopic Mass

532.18859 Da

IUPAC Name

(1S,2R,5S,6R,9S,11S)-9-benzyl-2,9-dihydroxy-2,5,11-triphenyl-7,10-dioxatricyclo[4.3.2.0^{1,6}]undecane-3,8-dione

Traditional Name

(1S,2R,5S,6R,9S,11S)-9-benzyl-2,9-dihydroxy-2,5,11-triphenyl-7,10-dioxatricyclo[4.3.2.0^{1,6}]undecane-3,8-dione

CAS Registry Number

Not Available

SMILES

O[C@]1(CC2=CC=CC=C2)C(=O)O[C@]23[C@@H](O[C@@]12[C@@](O)(C(=O)C[C@H]3C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H28O6/c35-28-21-27(24-15-7-2-8-16-24)33-29(25-17-9-3-10-18-25)39-34(33,32(28,38)26-19-11-4-12-20-26)31(37,30(36)40-33)22-23-13-5-1-6-14-23/h1-20,27,29,37-38H,21-22H2/t27-,29-,31-,32-,33+,34-/m0/s1

InChI Key

GFAMJDLEQYJMPF-DLMDRUJCSA-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
Kyrtuthrix	NPAtlas	9548830
Kyrtuthrix maculans	-	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	4.27	ALOGPS
logP	5.62	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	10.79	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	146.41 m³·mol⁻¹	ChemAxon
Polarizability	56.15 Å³	ChemAxon
Number of Rings	7	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

NPA002989

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00049816

Chemspider ID

78440068

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583928

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Maculalactone K (NP0023684)

MOL for NP0023684 (Maculalactone K)

3D MOL for NP0023684 (Maculalactone K)

3D SDF for NP0023684 (Maculalactone K)

3D-SDF for NP0023684 (Maculalactone K)

PDB for NP0023684 (Maculalactone K)

3D PDB for NP0023684 (Maculalactone K)

SMILES for NP0023684 (Maculalactone K)

INCHI for NP0023684 (Maculalactone K)

Structure for NP0023684 (Maculalactone K)

3D Structure for NP0023684 (Maculalactone K)