NP-MRD: Showing NP-Card for Sclerotiotide E (NP0009236)

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Record Information

Version

2.0

Created at

2020-12-09 06:39:02 UTC

Updated at

2021-07-15 17:02:41 UTC

NP-MRD ID

NP0009236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sclerotiotide E

Provided By

NPAtlas

Description

Sclerotiotide E belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Sclerotiotide E is found in Aspergillus and Aspergillus sclerotiorum. Based on a literature review very few articles have been published on Sclerotiotide E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106333D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106333D          

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M  END
> <DATABASE_ID>
NP0009236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])[C@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N4O4/c1-7-8-9-10-11-14-19(28)25-18-13-12-15-24-21(29)17(4)26(5)23(31)20(16(2)3)27(6)22(18)30/h7-11,14,16-18,20H,12-13,15H2,1-6H3,(H,24,29)(H,25,28)/b8-7-,10-9+,14-11+/t17-,18-,20-/m0/s1

> <INCHI_KEY>
JBIZFCHJQXSVKL-SOCMEVESSA-N

> <FORMULA>
C23H36N4O4

> <MOLECULAR_WEIGHT>
432.565

> <EXACT_MASS>
432.273655655

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.7825330703654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6Z)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-(propan-2-yl)-1,4,7-triazacyclododecan-9-yl]octa-2,4,6-trienamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.1650269586666664

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.293710305992011

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.518117736357627

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4154949890221008

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
123.79459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6Z)-N-[(3S,6S,9S)-6-isopropyl-3,4,7-trimethyl-2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]octa-2,4,6-trienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  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       8.295  -0.107   2.591  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.033  -0.311   1.332  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.481  -0.386   0.141  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.042  -0.268   0.009  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.403  -0.307  -1.152  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.928  -0.184  -1.206  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.279  -0.171  -2.346  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.803  -0.051  -2.390  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.317   0.055  -3.538  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.034  -0.062  -1.243  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.639   0.077  -0.984  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.220  -0.512  -2.055  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.191   0.586  -2.532  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.449   0.107  -3.151  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.426   1.180  -3.042  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.375   1.354  -2.042  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.176   2.334  -2.114  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.545   0.460  -0.843  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.039   0.111  -0.757  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.108   1.191   0.299  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.055   2.117   0.883  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.824   1.088   0.883  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.230   2.102   1.384  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.139  -0.222   0.919  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.898  -1.179   1.771  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.237  -2.540   1.850  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.279  -0.668   3.139  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.726  -0.130   1.240  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.423   0.280   2.633  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.338  -0.404   0.382  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.224  -1.227   0.863  0.00  0.00           O+0
HETATM   32  H   UNK     0       7.439   0.564   2.466  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.966  -1.069   3.004  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.987   0.371   3.344  0.00  0.00           H+0
HETATM   35  H   UNK     0      10.113  -0.405   1.380  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.053  -0.535  -0.748  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.378  -0.128   0.881  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.947  -0.448  -2.064  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.378  -0.102  -0.277  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.880  -0.257  -3.259  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.596  -0.205  -0.312  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.469   1.211  -1.113  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.315  -0.821  -2.959  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.766  -1.437  -1.745  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.427   1.256  -1.657  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.652   1.224  -3.265  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.260  -0.032  -4.247  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.784  -0.843  -2.729  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.403   1.918  -3.813  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.054  -0.479  -1.053  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.321  -0.648  -1.510  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.248  -0.239   0.257  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.671   1.016  -0.919  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.508   2.796   0.116  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.509   2.764   1.600  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.869   1.556   1.409  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.236  -0.598  -0.144  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.886  -1.371   1.250  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.843  -3.345   1.338  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.299  -2.517   1.290  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.107  -2.900   2.898  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.560   0.402   3.164  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.505  -0.932   3.925  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.186  -1.219   3.539  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.495   0.893   2.715  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.220   0.875   3.057  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.176  -0.630   3.261  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   35                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   41                                                  
CONECT   11   10   12   30   42                                             
CONECT   12   11   13   43   44                                             
CONECT   13   12   14   45   46                                             
CONECT   14   13   15   47   48                                             
CONECT   15   14   16   49                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   50                                             
CONECT   19   18   51   52   53                                             
CONECT   20   18   21   22                                                  
CONECT   21   20   54   55   56                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28   57                                             
CONECT   25   24   26   27   58                                             
CONECT   26   25   59   60   61                                             
CONECT   27   25   62   63   64                                             
CONECT   28   24   29   30                                                  
CONECT   29   28   65   66   67                                             
CONECT   30   28   31   11                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  134    0
END

RDKit          3D

67 67  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  0
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 14 47  1  0
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 27 62  1  0
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 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6Z)-N-[(3S,6S,9S)-2-Hydroxy-3,4,7-trimethyl-5,8-dioxo-6-(propan-2-yl)-1,4,7-triazacyclododec-1-en-9-yl]octa-2,4,6-trienimidate	Generator

Chemical Formula

C₂₃H₃₆N₄O₄

Average Mass

432.5650 Da

Monoisotopic Mass

432.27366 Da

IUPAC Name

(2E,4E,6Z)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-(propan-2-yl)-1,4,7-triazacyclododecan-9-yl]octa-2,4,6-trienamide

Traditional Name

(2E,4E,6Z)-N-[(3S,6S,9S)-6-isopropyl-3,4,7-trimethyl-2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]octa-2,4,6-trienamide

CAS Registry Number

Not Available

SMILES

C\C=C/C=C/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O

InChI Identifier

InChI=1S/C23H36N4O4/c1-7-8-9-10-11-14-19(28)25-18-13-12-15-24-21(29)17(4)26(5)23(31)20(16(2)3)27(6)22(18)30/h7-11,14,16-18,20H,12-13,15H2,1-6H3,(H,24,29)(H,25,28)/b8-7-,10-9+,14-11+/t17-,18-,20-/m0/s1

InChI Key

JBIZFCHJQXSVKL-SOCMEVESSA-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	NPAtlas	20503985
Aspergillus sclerotiorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	2.53	ALOGPS
logP	1.17	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.79 m³·mol⁻¹	ChemAxon
Polarizability	48.78 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

NPA014341

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214762

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46850005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sclerotiotide E (NP0009236)

MOL for NP0009236 (Sclerotiotide E)

3D MOL for NP0009236 (Sclerotiotide E)

3D SDF for NP0009236 (Sclerotiotide E)

3D-SDF for NP0009236 (Sclerotiotide E)

PDB for NP0009236 (Sclerotiotide E)

3D PDB for NP0009236 (Sclerotiotide E)

SMILES for NP0009236 (Sclerotiotide E)

INCHI for NP0009236 (Sclerotiotide E)

Structure for NP0009236 (Sclerotiotide E)

3D Structure for NP0009236 (Sclerotiotide E)