NP-MRD: Showing NP-Card for Trichurusin F (NP0005970)

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Record Information

Version

2.0

Created at

2020-12-09 03:04:11 UTC

Updated at

2021-07-15 16:53:29 UTC

NP-MRD ID

NP0005970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichurusin F

Provided By

NPAtlas

Description

Trichurusin F is found in Trichurus terrophilus. Based on a literature review very few articles have been published on (2R,3R)-2-[(2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118243D          

 68 68  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118243D          

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M  END
> <DATABASE_ID>
NP0005970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])C(=O)O[C@]1([H])C([H])=C([H])C(=O)O[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])C([H])=O)\C([H])([H])[H])/C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O7/c1-17(15-21(16-28)10-12-27)5-7-23(29)31-22-6-8-24(30)32-25(22)20(4)14-19(3)13-18(2)9-11-26/h5-9,11,15,19-22,25,27-28H,10,12-14,16H2,1-4H3/b7-5+,17-15+,18-9+/t19-,20-,21-,22+,25+/m0/s1

> <INCHI_KEY>
PRTVRCOTGRINLU-KQFAVRCNSA-N

> <FORMULA>
C25H36O7

> <MOLECULAR_WEIGHT>
448.556

> <EXACT_MASS>
448.246103499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.93841181505114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-[(2S,4R,6E)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.4512566713333315

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.343464923301273

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.203410183304815

> <JCHEM_PKA_STRONGEST_BASIC>
-2.382749356549195

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
125.89749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(2S,4R,6E)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 68  0  0  0  0  0  0  0  0999 V2000
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 15 42  1  1
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  6
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 28 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 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  C   UNK     0      -4.319  -1.103  -1.331  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.473  -0.378  -0.353  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.328  -1.013   0.283  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.901  -2.226   0.106  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.740  -2.809   0.777  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.371  -3.990   0.569  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.034  -2.095   1.690  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.179  -2.678   2.347  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.722  -2.757   3.767  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.947  -1.743   4.568  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.638  -0.547   4.105  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.854   0.450   4.871  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.053  -0.554   2.756  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.399  -1.861   2.294  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.178  -1.822   1.028  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.602  -3.243   0.706  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.532  -1.115  -0.090  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.297  -1.042  -1.359  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.352  -0.275  -2.333  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.542  -0.221  -1.357  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.406   1.199  -1.072  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.907   1.702   0.216  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.766   2.111  -1.989  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.660   3.538  -1.779  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.018   4.349  -2.678  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.808   0.880  -0.084  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.966   1.531  -0.724  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.979   1.938   0.328  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.437   2.828   1.244  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.442   2.732  -1.480  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.516   3.505  -2.193  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.911   4.567  -2.838  0.00  0.00           O+0
HETATM   33  H   UNK     0      -4.013  -2.127  -1.537  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.377  -1.075  -0.940  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.365  -0.547  -2.316  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.761  -0.398   0.992  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.433  -2.860  -0.584  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.271  -3.706   1.922  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.206  -3.651   4.135  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.604  -1.795   5.622  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.108  -2.287   3.069  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.149  -1.307   1.267  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.622  -3.892   1.610  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.780  -3.674   0.069  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.514  -3.299   0.101  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.130  -0.116   0.156  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.592  -1.708  -0.353  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.450  -2.015  -1.859  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.795  -0.244  -3.344  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.341  -0.673  -2.283  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.345   0.762  -1.946  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.073  -0.328  -2.351  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.281  -0.728  -0.655  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.606   2.545   0.498  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.993   0.981   1.057  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.894   2.155   0.153  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.165   1.767  -2.957  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.268   3.945  -0.843  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.204   1.426   0.626  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.488   0.878  -1.437  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.264   1.019   0.883  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.910   2.327  -0.133  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.813   2.312   1.820  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.856   3.389  -0.817  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.748   2.346  -2.265  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.297   3.816  -1.489  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.985   2.865  -2.989  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.565   5.320  -2.878  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   26                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14   38                                             
CONECT    9    8   10   39                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15    8   41                                             
CONECT   15   14   16   17   42                                             
CONECT   16   15   43   44   45                                             
CONECT   17   15   18   46   47                                             
CONECT   18   17   19   20   48                                             
CONECT   19   18   49   50   51                                             
CONECT   20   18   21   52   53                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   54   55   56                                             
CONECT   23   21   24   57                                                  
CONECT   24   23   25   58                                                  
CONECT   25   24                                                            
CONECT   26    2   27   59                                                  
CONECT   27   26   28   30   60                                             
CONECT   28   27   29   61   62                                             
CONECT   29   28   63                                                       
CONECT   30   27   31   64   65                                             
CONECT   31   30   32   66   67                                             
CONECT   32   31   68                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END

RDKit          3D

68 68  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 13 14  1  0
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 23 24  1  0
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  2 26  2  0
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 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 14  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  8 38  1  6
  9 39  1  0
 10 40  1  0
 14 41  1  1
 15 42  1  1
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 16 45  1  0
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 18 48  1  6
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 27 60  1  6
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 29 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R)-2-[(2S,4R)-4,6-Dimethyl-8-oxooct-6-en-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid	Generator

Chemical Formula

C₂₅H₃₆O₇

Average Mass

448.5560 Da

Monoisotopic Mass

448.24610 Da

IUPAC Name

(2R,3R)-2-[(2S,4R,6E)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

Traditional Name

(2R,3R)-2-[(2S,4R,6E)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)\C=C\C(\C)=C\[C@@H](CO)CCO)C\C(C)=C\C=O

InChI Identifier

InChI=1S/C25H36O7/c1-17(15-21(16-28)10-12-27)5-7-23(29)31-22-6-8-24(30)32-25(22)20(4)14-19(3)13-18(2)9-11-26/h5-9,11,15,19-22,25,27-28H,10,12-14,16H2,1-4H3/b7-5+,17-15+,18-9+/t19-,20-,21-,22+,25+/m0/s1

InChI Key

PRTVRCOTGRINLU-KQFAVRCNSA-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
Trichurus terrophilus	NPAtlas	16079521

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	3.2	ALOGPS
logP	3.45	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	125.9 m³·mol⁻¹	ChemAxon
Polarizability	47.94 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA004302

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9457319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11282322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trichurusin F (NP0005970)

MOL for NP0005970 (Trichurusin F)

3D MOL for NP0005970 (Trichurusin F)

3D SDF for NP0005970 (Trichurusin F)

3D-SDF for NP0005970 (Trichurusin F)

PDB for NP0005970 (Trichurusin F)

3D PDB for NP0005970 (Trichurusin F)

SMILES for NP0005970 (Trichurusin F)

INCHI for NP0005970 (Trichurusin F)

Structure for NP0005970 (Trichurusin F)

3D Structure for NP0005970 (Trichurusin F)