NP-MRD: Showing NP-Card for Cytochalasin Z (NP0004347)

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Record Information

Version

2.0

Created at

2020-12-09 01:50:15 UTC

Updated at

2021-07-15 16:48:56 UTC

NP-MRD ID

NP0004347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytochalasin Z

Provided By

NPAtlas

Description

Cytochalasin Z is found in Pseuderotium zonatum, Pseudeurotium zonatum and Pseudeurotium zonatum van Beyma.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118053D          

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  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]23C(=O)[C@]4([H])O[C@@]4([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@@]2([H])[C@]2([H])O[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N2O5/c1-14-7-6-9-18-26-28(3,36-26)15(2)22-20(12-16-13-30-19-10-5-4-8-17(16)19)31-27(34)29(18,22)25(33)24-23(35-24)21(32)11-14/h4-6,8-10,13-15,18,20,22-24,26,30H,7,11-12H2,1-3H3,(H,31,34)/b9-6-/t14-,15-,18-,20+,22-,23-,24+,26-,28+,29-/m0/s1

> <INCHI_KEY>
ZZBBNMBXFLZWMG-PWOWFJDNSA-N

> <FORMULA>
C29H32N2O5

> <MOLECULAR_WEIGHT>
488.584

> <EXACT_MASS>
488.231122138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.39610435595473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5R,8S,10Z,12R,13S,15R,16S,17R,18R)-18-[(1H-indol-3-yl)methyl]-8,15,16-trimethyl-4,14-dioxa-19-azapentacyclo[10.8.0.0^{1,17}.0^{3,5}.0^{13,15}]icos-10-ene-2,6,20-trione

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.6502804366666672

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.799834888160174

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.094878359224229

> <JCHEM_PKA_STRONGEST_BASIC>
-2.496341161757647

> <JCHEM_POLAR_SURFACE_AREA>
104.09

> <JCHEM_REFRACTIVITY>
133.0023

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5R,8S,10Z,12R,13S,15R,16S,17R,18R)-18-(1H-indol-3-ylmethyl)-8,15,16-trimethyl-4,14-dioxa-19-azapentacyclo[10.8.0.0^{1,17}.0^{3,5}.0^{13,15}]icos-10-ene-2,6,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 31 32  1  0
 32 33  1  0
 33 34  1  0
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 36  2  1  0
 28  6  1  0
 33 31  1  0
  9  7  1  0
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 36 67  1  0
 36 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      -5.609   0.526  -1.774  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.152   1.268  -0.557  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.100   0.353   0.137  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.519   1.191   1.175  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.347   0.882   1.692  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.503  -0.219   1.372  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.025  -1.623   1.388  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.818  -2.434   2.533  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.865  -2.528   1.368  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.993  -3.994   0.936  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.483  -1.935   1.593  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.461  -3.121   1.525  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.871  -0.766   0.813  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.564  -0.832  -0.450  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.896  -1.339  -0.698  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.000  -0.624   0.032  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.718  -0.979   1.126  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.613  -0.000   1.422  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.503   0.999   0.543  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.127   2.221   0.341  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.780   3.066  -0.699  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.782   2.690  -1.570  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.147   1.458  -1.371  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.501   0.627  -0.333  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.636  -1.446  -1.385  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.658  -1.159  -0.805  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.665  -1.754  -1.274  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.483  -0.165   0.280  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.153   1.185  -0.175  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.582   1.875   0.504  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.703   1.701  -1.432  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.719   2.984  -1.822  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.801   2.674  -1.041  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.065   2.180  -1.585  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.032   1.477  -2.579  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.377   2.499  -0.978  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.335   1.069  -2.704  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.147  -0.492  -1.873  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.724   0.457  -1.800  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.953   1.512   0.149  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.725  -0.488   0.499  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.477   0.132  -0.720  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.040   2.103   1.561  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.049   1.642   2.476  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.804  -0.235   2.301  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.900  -1.940   0.805  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.092  -4.142   0.719  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.665  -4.699   1.698  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.497  -4.136  -0.062  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.560  -1.670   2.695  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.382  -3.660   0.575  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.459  -2.852   1.856  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.100  -3.877   2.292  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.269   0.054   1.439  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.583   0.250  -0.828  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.119  -1.121  -1.777  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.043  -2.439  -0.646  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.616  -1.880   1.684  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.311   0.018   2.215  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.905   2.540   0.998  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.276   4.029  -0.854  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.502   3.340  -2.385  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.367   1.210  -2.088  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.835  -1.965  -2.259  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.931   0.936  -2.189  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.758   3.147  -0.040  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.989   2.971  -1.800  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.319   3.250  -0.186  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   36   40                                             
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   43                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7   28   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   28   54                                             
CONECT   14   13   15   25   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   24                                                  
CONECT   17   16   18   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   22   61                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   16   19                                                  
CONECT   25   14   26   64                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29    6   13                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   65                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   31   66                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    2   67   68                                             
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   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   31                                                            
CONECT   66   33                                                            
CONECT   67   36                                                            
CONECT   68   36                                                            
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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    1.4610   -3.1214    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712   -0.7659    0.8132 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5644   -0.8318   -0.4501 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8956   -1.3387   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8351   -1.9650   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3187    3.2500   -0.1856 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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  9  7  1  0
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  1 37  1  0
  1 38  1  0
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 36 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂N₂O₅

Average Mass

488.5840 Da

Monoisotopic Mass

488.23112 Da

IUPAC Name

(1R,3R,5R,8S,10Z,12R,13S,15R,16S,17R,18R)-18-[(1H-indol-3-yl)methyl]-8,15,16-trimethyl-4,14-dioxa-19-azapentacyclo[10.8.0.0^{1,17}.0^{3,5}.0^{13,15}]icos-10-ene-2,6,20-trione

Traditional Name

(1R,3R,5R,8S,10Z,12R,13S,15R,16S,17R,18R)-18-(1H-indol-3-ylmethyl)-8,15,16-trimethyl-4,14-dioxa-19-azapentacyclo[10.8.0.0^{1,17}.0^{3,5}.0^{13,15}]icos-10-ene-2,6,20-trione

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2C(CC3=CNC4=CC=CC=C34)NC(=O)[C@]22[C@@H](\C=C/C[C@H](C)CC(=O)[C@@H]3O[C@H]3C2=O)[C@@H]2O[C@]12C

InChI Identifier

InChI=1S/C29H32N2O5/c1-14-7-6-9-18-26-28(3,36-26)15(2)22-20(12-16-13-30-19-10-5-4-8-17(16)19)31-27(34)29(18,22)25(33)24-23(35-24)21(32)11-14/h4-6,8-10,13-15,18,20,22-24,26,30H,7,11-12H2,1-3H3,(H,31,34)/b9-6-/t14-,15-,18-,20?,22-,23-,24+,26-,28+,29-/m0/s1

InChI Key

ZZBBNMBXFLZWMG-PWOWFJDNSA-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
Pseuderotium zonatum	-	KNApSAcK
Pseudeurotium zonatum	NPAtlas	12350146
Pseudeurotium zonatum van Beyma	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	3.69	ALOGPS
logP	3.65	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133 m³·mol⁻¹	ChemAxon
Polarizability	51.4 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Showing NP-Card for Cytochalasin Z (NP0004347)

MOL for NP0004347 (Cytochalasin Z)

3D MOL for NP0004347 (Cytochalasin Z)

3D SDF for NP0004347 (Cytochalasin Z)

3D-SDF for NP0004347 (Cytochalasin Z)

PDB for NP0004347 (Cytochalasin Z)

3D PDB for NP0004347 (Cytochalasin Z)

SMILES for NP0004347 (Cytochalasin Z)

INCHI for NP0004347 (Cytochalasin Z)

Structure for NP0004347 (Cytochalasin Z)

3D Structure for NP0004347 (Cytochalasin Z)