NP-MRD: Showing NP-Card for Zopfiellamide A (NP0024433)

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Record Information

Version

2.0

Created at

2021-06-19 16:48:51 UTC

Updated at

2021-06-29 23:48:46 UTC

NP-MRD ID

NP0024433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zopfiellamide A

Provided By

JEOL Database JEOL Logo

Description

Zopfiellamide A is found in Zopfiella latipes. Zopfiellamide A was first documented in 2002 (Daferner, O., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118483D          

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M  END

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M  END


  Mrv1652306192118483D          

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    0.4460    5.3167    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9323    3.6192    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    1.8891    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    2.7490    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8950   -7.0142    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])=C([H])[C@@]1([H])[C@]([H])(C([H])=C([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]12[H])C([H])([H])[H])=C1C(=O)N(C([H])([H])[H])[C@]([H])(C1=O)C([H])([H])[C@](O[H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO6/c1-14(2)25(32,24(30)31)13-19-22(28)21(23(29)26(19)4)20(27)12-11-17-15(3)9-10-16-7-5-6-8-18(16)17/h9-12,14-19,27,32H,5-8,13H2,1-4H3,(H,30,31)/t15-,16+,17-,18-,19-,25+/m0/s1

> <INCHI_KEY>
HYGFSUQJOBSOGP-KNOPUDJJSA-N

> <FORMULA>
C25H35NO6

> <MOLECULAR_WEIGHT>
445.556

> <EXACT_MASS>
445.246437851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.23693905912112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[(2S)-4-{3-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1-hydroxyprop-2-en-1-ylidene}-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl}-2-hydroxy-3-methylbutanoic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.1526878443333337

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.732844050949915

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6593348563495836

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0187259538382887

> <JCHEM_POLAR_SURFACE_AREA>
115.14

> <JCHEM_REFRACTIVITY>
123.61209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-4-{3-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1-hydroxyprop-2-en-1-ylidene}-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl}-2-hydroxy-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
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  3 38  1  0
  3 39  1  0
 32 67  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  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      -1.643  -9.538  -0.478  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.064  -8.267  -1.230  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.396  -8.249  -2.610  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.845  -6.964  -0.400  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.621  -7.082   0.802  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.369  -5.719  -1.156  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.756  -4.522  -0.279  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.570  -3.819   0.358  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.787  -4.296   1.172  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.471  -2.430  -0.144  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.486  -1.592   0.225  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.513  -1.976   1.112  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.344  -0.222  -0.239  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.643   0.617   0.120  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.771   2.037  -0.390  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.153   2.319  -1.038  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.590   1.276  -2.083  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.967   1.617  -2.656  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.029   3.035  -3.216  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.538   4.075  -2.209  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.134   3.720  -1.701  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.575   4.780  -0.790  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.829   4.499   0.288  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.465   3.095   0.720  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.147   2.820   2.068  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.612  -2.214  -1.054  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.896  -1.192  -1.651  0.00  0.00           O+0
HETATM   28  N   UNK     0      -3.314  -3.413  -1.077  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.567  -3.555  -1.792  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.346  -6.796  -0.074  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.515  -6.319  -0.792  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.048  -7.262   1.163  0.00  0.00           O+0
HETATM   33  H   UNK     0      -2.144  -9.615   0.492  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.562  -9.570  -0.310  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.913 -10.431  -1.054  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.147  -8.368  -1.395  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.305  -8.199  -2.532  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.644  -9.160  -3.166  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.737  -7.402  -3.213  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.017  -7.471   1.470  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.272  -6.019  -1.703  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.646  -5.400  -1.919  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.494  -4.766   0.492  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.357  -2.903   1.390  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.097   0.150  -0.931  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.418   0.276   0.805  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.017   2.180  -1.180  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.911   2.314  -0.241  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.644   0.277  -1.637  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.855   1.227  -2.895  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.226   0.900  -3.442  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.722   1.510  -1.867  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.057   3.269  -3.516  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.414   3.091  -4.123  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.242   4.136  -1.369  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.532   5.061  -2.690  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.466   3.688  -2.574  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.760   5.820  -1.049  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.446   5.317   0.895  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.620   3.080   0.895  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.932   3.619   2.787  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.784   1.889   2.516  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.235   2.749   1.967  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.431  -4.259  -2.617  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.327  -3.935  -1.103  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.897  -2.596  -2.198  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.895  -7.014   1.283  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3   36                                             
CONECT    3    2   37   38   39                                             
CONECT    4    6    2    5   30                                             
CONECT    5    4   40                                                       
CONECT    6    7    4   41   42                                             
CONECT    7   28    8    6   43                                             
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   26    8   11                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   44                                                       
CONECT   13   14   11   45                                                  
CONECT   14   15   13   46                                                  
CONECT   15   16   14   24   47                                             
CONECT   16   21   15   17   48                                             
CONECT   17   18   16   49   50                                             
CONECT   18   17   19   51   52                                             
CONECT   19   20   18   53   54                                             
CONECT   20   19   21   55   56                                             
CONECT   21   16   22   20   57                                             
CONECT   22   21   23   58                                                  
CONECT   23   22   24   59                                                  
CONECT   24   23   15   25   60                                             
CONECT   25   24   61   62   63                                             
CONECT   26   10   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26    7   29                                                  
CONECT   29   28   64   65   66                                             
CONECT   30    4   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   67                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

RDKit          3D

67 69  0  0  0  0  0  0  0  0999 V2000
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 29 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₅NO₆

Average Mass

445.5560 Da

Monoisotopic Mass

445.24644 Da

IUPAC Name

(2R)-2-{[(2S)-4-{3-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1-hydroxyprop-2-en-1-ylidene}-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl}-2-hydroxy-3-methylbutanoic acid

Traditional Name

(2R)-2-{[(2S)-4-{3-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1-hydroxyprop-2-en-1-ylidene}-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl}-2-hydroxy-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(C([H])=C([H])[C@@]1([H])[C@]([H])(C([H])=C([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]12[H])C([H])([H])[H])=C1C(=O)N(C([H])([H])[H])[C@]([H])(C1=O)C([H])([H])[C@](O[H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H35NO6/c1-14(2)25(32,24(30)31)13-19-22(28)21(23(29)26(19)4)20(27)12-11-17-15(3)9-10-16-7-5-6-8-18(16)17/h9-12,14-19,27,32H,5-8,13H2,1-4H3,(H,30,31)/t15-,16+,17-,18-,19-,25+/m0/s1

InChI Key

HYGFSUQJOBSOGP-KNOPUDJJSA-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
Zopfiella latipes	JEOL database	Daferner, O., et al, Tetrahedron 58, 7781 (2002)

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	2.49	ALOGPS
logP	3.15	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.61 m³·mol⁻¹	ChemAxon
Polarizability	49.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Daferner, O., et al. (2002). Daferner, O., et al, Tetrahedron 58, 7781 (2002). Tetrahedron.

Showing NP-Card for Zopfiellamide A (NP0024433)

MOL for NP0024433 (Zopfiellamide A)

3D MOL for NP0024433 (Zopfiellamide A)

3D SDF for NP0024433 (Zopfiellamide A)

3D-SDF for NP0024433 (Zopfiellamide A)

PDB for NP0024433 (Zopfiellamide A)

3D PDB for NP0024433 (Zopfiellamide A)

SMILES for NP0024433 (Zopfiellamide A)

INCHI for NP0024433 (Zopfiellamide A)

Structure for NP0024433 (Zopfiellamide A)

3D Structure for NP0024433 (Zopfiellamide A)