NP-MRD: Showing NP-Card for Unguisin I (NP0331492)

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Record Information

Version

1.0

Created at

2023-02-08 00:00:47 UTC

Updated at

2024-05-13 01:13:38 UTC

NP-MRD ID

NP0331492

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Unguisin I

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652302082301002D          

 56 59  0  0  1  0            999 V2000
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  6 56  2  0  0  0  0
M  END


  Mrv1652302082301002D          

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M  END
> <DATABASE_ID>
NP0331492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCNC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](C)NC1=O)[C@H](C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H54N8O7/c1-22(2)19-31-39(54)48-34(23(3)27-13-8-7-9-14-27)40(55)45-26(6)37(52)47-32(20-28-21-42-30-16-11-10-15-29(28)30)38(53)41-18-12-17-33(49)43-24(4)35(50)44-25(5)36(51)46-31/h7-11,13-16,21-26,31-32,34,42H,12,17-20H2,1-6H3,(H,41,53)(H,43,49)(H,44,50)(H,45,55)(H,46,51)(H,47,52)(H,48,54)/t23-,24-,25-,26-,31+,32-,34-/m1/s1

> <INCHI_KEY>
SILOBYSXIDJCKJ-IIJRNKKVSA-N

> <FORMULA>
C40H54N8O7

> <MOLECULAR_WEIGHT>
758.921

> <EXACT_MASS>
758.411546111

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
80.79870769609715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9R,12S,15R,18R)-3-[(1H-indol-3-yl)methyl]-6,15,18-trimethyl-12-(2-methylpropyl)-9-[(1R)-1-phenylethyl]-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone

> <JCHEM_LOGP>
1.2317744286666654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.11605509297359

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.696983331003542

> <JCHEM_POLAR_SURFACE_AREA>
219.48999999999995

> <JCHEM_REFRACTIVITY>
204.51200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9R,12S,15R,18R)-3-(1H-indol-3-ylmethyl)-6,15,18-trimethyl-12-(2-methylpropyl)-9-[(1R)-1-phenylethyl]-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-FEB-23         0                                  
HETATM    1  O   UNK     0      -0.929  -7.583   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.655  -9.098   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.988  -9.868   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.133  -8.838   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.639  -9.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.507  -7.431   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.957  -5.807   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.927  -4.663   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.433  -4.343   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.403  -3.198   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.372  -2.054   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.848  -0.589   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.354  -0.269   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.830   1.196   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.337   1.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.800   2.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.818   0.555   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.293   2.020   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.263   3.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.739   4.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.292   5.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.245   4.949   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.276   3.805   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.782   4.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.258   5.590   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.228   6.734   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.721   6.414   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       0.767   4.309   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       1.243   2.844   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.719   1.380   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.226   1.059   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.256   2.204   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.701  -0.405   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.671  -1.550   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.147  -3.014   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.653  -3.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.129  -4.799   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.224  -6.045   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       5.129  -7.291   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.594  -6.815   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.594  -5.275   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.927  -4.505   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.261  -5.275   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.261  -6.815   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.927  -7.585   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.116  -4.159   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       2.592  -5.623   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       1.562  -6.768   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.038  -8.232   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.007  -9.377   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.610  -3.839   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.208  -0.725   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.274   3.989   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.689   0.235   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.909  -2.878   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.011  -7.065   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   56                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   55                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   54                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28   29                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   19                                                            
CONECT   29   19   30   53                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   52                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   37   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   35   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    2                                                       
CONECT   51   46                                                            
CONECT   52   33                                                            
CONECT   53   29                                                            
CONECT   54   17                                                            
CONECT   55   10                                                            
CONECT   56    6                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄N₈O₇

Average Mass

758.9210 Da

Monoisotopic Mass

758.41155 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCNC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](C)NC1=O)[C@H](C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C40H54N8O7/c1-22(2)19-31-39(54)48-34(23(3)27-13-8-7-9-14-27)40(55)45-26(6)37(52)47-32(20-28-21-42-30-16-11-10-15-29(28)30)38(53)41-18-12-17-33(49)43-24(4)35(50)44-25(5)36(51)46-31/h7-11,13-16,21-26,31-32,34,42H,12,17-20H2,1-6H3,(H,41,53)(H,43,49)(H,44,50)(H,45,55)(H,46,51)(H,47,52)(H,48,54)/t23-,24-,25-,26-,31+,32-,34-/m1/s1

InChI Key

SILOBYSXIDJCKJ-IIJRNKKVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ymatsuda@cityu.edu.hk	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ymatsuda@cityu.edu.hk	Not Available	Not Available	2024-05-11	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ymatsuda@cityu.edu.hk	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ymatsuda@cityu.edu.hk	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	ymatsuda@cityu.edu.hk	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	ymatsuda@cityu.edu.hk	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
campestris CBS 348.81		Not Available

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

External Links

Not Available

References

General References

Wei X, Chan TK, Kong CTD, Matsuda Y: Biosynthetic Characterization, Heterologous Production, and Genomics-Guided Discovery of GABA-Containing Fungal Heptapeptides. J Nat Prod. 2023 Feb 24;86(2):416-422. doi: 10.1021/acs.jnatprod.2c01065. Epub 2023 Jan 30. [PubMed:36715406 ]

Showing NP-Card for Unguisin I (NP0331492)

MOL for NP0331492 (Unguisin I)

3D MOL for NP0331492 (Unguisin I)

3D SDF for NP0331492 (Unguisin I)

3D-SDF for NP0331492 (Unguisin I)

PDB for NP0331492 (Unguisin I)

3D PDB for NP0331492 (Unguisin I)

SMILES for NP0331492 (Unguisin I)

INCHI for NP0331492 (Unguisin I)

Structure for NP0331492 (Unguisin I)

3D Structure for NP0331492 (Unguisin I)