NP-MRD: Showing NP-Card for trichurusin H (NP0028462)

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Record Information

Version

2.0

Created at

2021-06-19 20:20:55 UTC

Updated at

2021-06-29 23:55:16 UTC

NP-MRD ID

NP0028462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trichurusin H

Provided By

JEOL Database JEOL Logo

Description

trichurusin H is found in Trichurus terrophilus. trichurusin H was first documented in 2005 (Fujimoto, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122203D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122203D          

 70 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0028462

> <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@@]1(O[C@]1([H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O7/c1-16(13-20(15-27)10-11-26)6-8-22(28)30-21-7-9-23(29)31-24(21)18(3)12-17(2)14-25(5)19(4)32-25/h6-9,13,17-21,24,26-27H,10-12,14-15H2,1-5H3/b8-6+,16-13+/t17-,18+,19-,20+,21-,24-,25+/m1/s1

> <INCHI_KEY>
AOHWBVWZGFQODA-SFICGUHBSA-N

> <FORMULA>
C25H38O7

> <MOLECULAR_WEIGHT>
450.572

> <EXACT_MASS>
450.261753564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96495803599703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-[(2S,4R)-4-{[(2S,3R)-2,3-dimethyloxiran-2-yl]methyl}pentan-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>
3.62

> <JCHEM_LOGP>
3.5916343039999985

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.343472149382393

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.203516166729031

> <JCHEM_PKA_STRONGEST_BASIC>
-2.382749356549195

> <JCHEM_POLAR_SURFACE_AREA>
105.59000000000002

> <JCHEM_REFRACTIVITY>
124.01829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(2S,4R)-4-{[(2S,3R)-2,3-dimethyloxiran-2-yl]methyl}pentan-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

 70 71  0  0  0  0  0  0  0  0999 V2000
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    2.1560   -1.6000   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -2.9092    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -0.3477   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 14 15  1  0
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  8  9  1  0
 11 12  2  0
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  4  3  2  0
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  2 26  2  0
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 21 20  1  6
 27 30  1  0
 10  9  2  0
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 24 25  1  0
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  8  7  1  0
  2  1  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.489  -2.872  -3.301  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.264  -1.570  -2.575  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.428  -0.889  -2.008  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.688  -1.353  -1.977  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.811  -0.627  -1.348  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.878  -1.167  -1.097  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.493   0.662  -1.097  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.463   1.425  -0.365  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.456   1.995  -1.330  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.350   3.244  -1.798  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.196   4.096  -1.467  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.021   5.161  -2.043  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.335   3.617  -0.539  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.754   2.575   0.387  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.483   2.135   1.175  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.882   3.344   1.912  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.777   0.977   2.157  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.558   0.394   2.914  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.068  -0.589   3.977  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.567  -0.292   1.947  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.704  -0.804   2.590  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.797  -2.280   2.834  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.211  -0.003   3.672  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.007  -0.015   2.486  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.128   1.306   1.813  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.948  -1.001  -2.407  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.293  -1.499  -2.904  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.205  -0.321  -3.306  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.510   0.526  -2.200  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.951  -2.488  -1.913  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.080  -2.040  -0.459  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.142  -1.118  -0.282  0.00  0.00           O+0
HETATM   33  H   UNK     0      -0.939  -3.613  -2.630  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.432  -3.319  -3.683  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.154  -2.723  -4.158  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.222   0.085  -1.562  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.965  -2.324  -2.371  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.983   0.797   0.369  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.279   1.360  -1.644  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.060   3.658  -2.503  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.461   3.043   1.086  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.736   1.817   0.439  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.925   3.095   2.377  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.687   4.176   1.228  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.559   3.703   2.695  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.516   1.332   2.889  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.253   0.148   1.622  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.048   1.204   3.447  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.540  -1.463   3.516  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.808  -0.109   4.627  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.255  -0.937   4.621  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.293   0.394   1.142  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.075  -1.128   1.447  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.055  -2.638   3.419  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.710  -2.547   3.377  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.805  -2.818   1.880  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.945  -0.557   2.497  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.278   1.962   2.022  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.033   1.817   2.154  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.203   1.171   0.730  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.013  -0.070  -1.839  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.136  -2.053  -3.838  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.717   0.288  -4.075  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.149  -0.696  -3.716  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.990   1.293  -2.566  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.352  -3.409  -1.918  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.943  -2.758  -2.297  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.156  -1.600  -0.075  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.308  -2.909   0.166  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.936  -0.348  -0.855  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3   26    1                                                  
CONECT    3    4    2   36                                                  
CONECT    4    5    3   37                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    9    7   14   38                                             
CONECT    9    8   10   39                                                  
CONECT   10   11    9   40                                                  
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   14   11                                                       
CONECT   14   15   13    8   41                                             
CONECT   15   14   16   17   42                                             
CONECT   16   15   43   44   45                                             
CONECT   17   15   18   46   47                                             
CONECT   18   19   17   20   48                                             
CONECT   19   18   49   50   51                                             
CONECT   20   18   21   52   53                                             
CONECT   21   20   24   22   23                                             
CONECT   22   21   54   55   56                                             
CONECT   23   24   21                                                       
CONECT   24   21   25   23   57                                             
CONECT   25   24   58   59   60                                             
CONECT   26    2   27   61                                                  
CONECT   27   26   30   28   62                                             
CONECT   28   27   29   63   64                                             
CONECT   29   28   65                                                       
CONECT   30   27   31   66   67                                             
CONECT   31   30   32   68   69                                             
CONECT   32   31   70                                                       
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   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END

RDKit          3D

70 71  0  0  0  0  0  0  0  0999 V2000
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 16 43  1  0
 16 44  1  0
 16 45  1  0
  4 37  1  0
  3 36  1  0
 26 61  1  0
 27 62  1  6
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₈O₇

Average Mass

450.5720 Da

Monoisotopic Mass

450.26175 Da

IUPAC Name

(2R,3R)-2-[(2S,4R)-4-{[(2S,3R)-2,3-dimethyloxiran-2-yl]methyl}pentan-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)-4-{[(2S,3R)-2,3-dimethyloxiran-2-yl]methyl}pentan-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

[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@@]1(O[C@]1([H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C25H38O7/c1-16(13-20(15-27)10-11-26)6-8-22(28)30-21-7-9-23(29)31-24(21)18(3)12-17(2)14-25(5)19(4)32-25/h6-9,13,17-21,24,26-27H,10-12,14-15H2,1-5H3/b8-6+,16-13+/t17-,18+,19-,20+,21-,24-,25+/m1/s1

InChI Key

AOHWBVWZGFQODA-SFICGUHBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichurus terrophilus	JEOL database	Fujimoto, H., et al, Chem. Pharm. Bull. 53, 923 (2005)

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	3.62	ALOGPS
logP	3.59	ChemAxon
logS	-4.3	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	105.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	124.02 m³·mol⁻¹	ChemAxon
Polarizability	48.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Fujimoto, H., et al. (2005). Fujimoto, H., et al, Chem. Pharm. Bull. 53, 923 (2005). Chem. Pharm. Bull..

Showing NP-Card for trichurusin H (NP0028462)

MOL for NP0028462 (trichurusin H)

3D MOL for NP0028462 (trichurusin H)

3D SDF for NP0028462 (trichurusin H)

3D-SDF for NP0028462 (trichurusin H)

PDB for NP0028462 (trichurusin H)

3D PDB for NP0028462 (trichurusin H)

SMILES for NP0028462 (trichurusin H)

INCHI for NP0028462 (trichurusin H)

Structure for NP0028462 (trichurusin H)

3D Structure for NP0028462 (trichurusin H)