NP-MRD: Showing NP-Card for Cytochalasin E (NP0004301)

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Record Information

Version

2.0

Created at

2020-12-09 01:48:22 UTC

Updated at

2021-07-15 16:48:49 UTC

NP-MRD ID

NP0004301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytochalasin E

Provided By

NPAtlas

Description

36011-19-5 Is also known as cytochalasin e. Cytochalasin E is found in Aspergillus clavatus, Aspergillus flavipes, Mycotypha and Rosellinia necatrix. Cytochalasin E was first documented in 2002 (PMID: 12195965). Based on a literature review very few articles have been published on 36011-19-5.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

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  Mrv1652306242118053D          

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  1 37  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(\C([H])=C([H])/OC(=O)O[C@@]23C(=O)N([H])[C@@]([H])(C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]2(O[C@@]2([H])[C@]3([H])\C([H])=C([H])/C([H])([H])[C@@]([H])(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8-,14-13-/t16-,17-,19-,20-,21-,23-,26+,27+,28+/m0/s1

> <INCHI_KEY>
LAJXCUNOQSHRJO-SENKRXSSSA-N

> <FORMULA>
C28H33NO7

> <MOLECULAR_WEIGHT>
495.572

> <EXACT_MASS>
495.225702407

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.163817549648776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5Z,7R,9S,11Z,13S,14S,16R,17S,18S,19S)-19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.7027762763333323

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194680025531802

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.537550531208712

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7670801772790155

> <JCHEM_POLAR_SURFACE_AREA>
114.46000000000001

> <JCHEM_REFRACTIVITY>
131.32690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5Z,7R,9S,11Z,13S,14S,16R,17S,18S,19S)-19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
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    4.1823    3.2258   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    2.1397    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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 14 22  1  0
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 34 69  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       5.368  -0.657  -0.247  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.879  -0.607  -0.036  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.385  -2.018   0.101  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.277  -2.194   1.046  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.045  -2.056   0.618  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.602  -1.730  -0.755  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.001  -2.997  -1.271  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.444  -2.879  -2.686  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.278  -3.177  -1.616  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.909  -4.553  -1.706  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.230  -2.126  -1.109  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.756  -2.573   0.214  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.698  -0.751  -1.191  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.611   0.130  -0.352  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.624   1.560  -0.813  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.561   2.289   0.105  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.105   2.880   1.270  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.953   3.554   2.123  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.297   3.661   1.838  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.759   3.073   0.675  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.905   2.400  -0.174  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.944   0.017   0.949  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.545  -0.123   0.729  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.289   0.084   1.637  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.294  -0.531  -0.682  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.137   0.595  -1.330  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.061   1.478  -1.554  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.622   1.479  -2.732  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.621   2.480  -0.777  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.557   2.835   0.502  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.567   2.491   1.316  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.770   1.740   0.913  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.336   2.119  -0.401  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.784   2.115   1.846  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.627   0.269   1.119  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.319  -0.229   2.173  0.00  0.00           O+0
HETATM   37  H   UNK     0       5.748  -1.701  -0.248  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.936  -0.146   0.575  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.652  -0.247  -1.253  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.299  -0.201  -0.854  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.236  -2.702   0.405  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.082  -2.410  -0.886  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.503  -2.434   2.078  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.259  -2.202   1.350  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.404  -1.494  -1.470  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.768  -3.831  -1.279  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.688  -5.125  -0.789  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.012  -4.451  -1.892  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.520  -5.140  -2.560  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.110  -2.165  -1.820  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.811  -2.274   0.392  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.799  -3.703   0.184  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.106  -2.349   1.081  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.793  -0.360  -2.234  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.635  -0.244  -0.327  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.005   1.669  -1.825  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.633   2.032  -0.651  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.062   2.813   1.518  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.611   4.024   3.044  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.974   4.196   2.514  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.828   3.173   0.473  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.325   1.964  -1.063  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.483   0.046   1.834  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.761   3.401   1.036  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.479   2.798   2.372  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.438   1.986  -0.404  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.938   1.664  -1.294  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.182   3.226  -0.515  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.376   2.140   2.763  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   35   40                                             
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   43                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7   25   45                                             
CONECT    7    6    8    9   46                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11    7                                             
CONECT   10    9   47   48   49                                             
CONECT   11    9   12   13   50                                             
CONECT   12   11   51   52   53                                             
CONECT   13   11   14   25   54                                             
CONECT   14   13   15   22   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   16   62                                                  
CONECT   22   14   23   63                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26    6   13                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   64                                                  
CONECT   31   30   32   65                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32   66   67   68                                             
CONECT   34   32   69                                                       
CONECT   35   32   36    2                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

RDKit          3D

69 73  0  0  0  0  0  0  0  0999 V2000
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 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 30 64  1  0
 31 65  1  0
 33 66  1  0
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 34 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cytochalasin e	MeSH

Chemical Formula

C₂₈H₃₃NO₇

Average Mass

495.5720 Da

Monoisotopic Mass

495.22570 Da

IUPAC Name

(1S,5Z,7R,9S,11Z,13S,14S,16R,17S,18S,19S)-19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

Traditional Name

(1S,5Z,7R,9S,11Z,13S,14S,16R,17S,18S,19S)-19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@@]22OC(=O)O\C=C/[C@@](C)(O)C(=O)[C@@H](C)C\C=C/[C@H]2[C@@H]2O[C@]12C

InChI Identifier

InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8-,14-13-/t16-,17-,19-,20-,21-,23-,26+,27+,28+/m0/s1

InChI Key

LAJXCUNOQSHRJO-SENKRXSSSA-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
Aspergillus clavatus	Fungi	KNApSAcK
Aspergillus flavipes	Fungi	KNApSAcK
Mycotypha	NPAtlas	12195965
Rosellinia necatrix	Fungi	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	3.4	ALOGPS
logP	3.7	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	131.33 m³·mol⁻¹	ChemAxon
Polarizability	51.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017108

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00024785

Chemspider ID

35466792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71308766

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takamatsu S, Zhang Q, Schrader KK, elSohly HN, Walker LA: Characterization of Mycotypha metabolites found to be inhibitors of cell adhesion molecules. J Antibiot (Tokyo). 2002 Jun;55(6):585-92. doi: 10.7164/antibiotics.55.585. [PubMed:12195965 ]

Showing NP-Card for Cytochalasin E (NP0004301)

MOL for NP0004301 (Cytochalasin E)

3D MOL for NP0004301 (Cytochalasin E)

3D SDF for NP0004301 (Cytochalasin E)

3D-SDF for NP0004301 (Cytochalasin E)

PDB for NP0004301 (Cytochalasin E)

3D PDB for NP0004301 (Cytochalasin E)

SMILES for NP0004301 (Cytochalasin E)

INCHI for NP0004301 (Cytochalasin E)

Structure for NP0004301 (Cytochalasin E)

3D Structure for NP0004301 (Cytochalasin E)