NP-MRD: Showing NP-Card for Lipostrigaibol D (NP0333519)

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Record Information

Version

1.0

Created at

2024-06-26 08:55:40 UTC

Updated at

2024-06-26 09:23:24 UTC

NP-MRD ID

NP0333519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lipostrigaibol D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03102311302D          

 53 52  0  0  1  0            999 V2000
   -8.1877   -6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -5.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -6.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -6.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -6.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -6.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3109   -7.1626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3930   -8.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -8.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4244  -10.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2019   -7.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
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 37 46  2  0  0  0  0
 30 47  2  0  0  0  0
 26 48  2  0  0  0  0
 21 49  2  0  0  0  0
 14 50  2  0  0  0  0
 13 51  1  6  0  0  0
 11 52  2  0  0  0  0
  8 53  2  0  0  0  0
M  END


  Mrv2104 03102311302D          

 53 52  0  0  1  0            999 V2000
   -8.1877   -6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -5.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -6.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -6.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -6.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3109   -7.1626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4900   -7.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9064   -7.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2258   -8.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7706   -9.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244  -10.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -8.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2960   -9.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0587   -8.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1870   -9.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542   -9.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -7.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -9.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -8.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -6.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -7.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -7.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -5.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
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 16 17  1  0  0  0  0
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 34 35  1  0  0  0  0
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 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 37 46  2  0  0  0  0
 30 47  2  0  0  0  0
 26 48  2  0  0  0  0
 21 49  2  0  0  0  0
 14 50  2  0  0  0  0
 13 51  1  6  0  0  0
 11 52  2  0  0  0  0
  8 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H71N7O8/c1-12-13-14-15-16-17-31(47)39-21-32(48)40-26(8)33(49)44-30(20-25(6)7)36(52)45-38(10,11)37(53)41-27(9)34(50)43-29(19-24(4)5)35(51)42-28(22-46)18-23(2)3/h23-30,46H,12-22H2,1-11H3,(H,39,47)(H,40,48)(H,41,53)(H,42,51)(H,43,50)(H,44,49)(H,45,52)/t26-,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
ZEDKHHUQQWECFD-IIZANFQQSA-N

> <FORMULA>
C38H71N7O8

> <MOLECULAR_WEIGHT>
754.027

> <EXACT_MASS>
753.536412274

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
85.45201565161423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({[(1S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)octanamide

> <JCHEM_LOGP>
2.250458050999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202062454160306

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751177659690958

> <JCHEM_PKA_STRONGEST_BASIC>
-2.753785852546983

> <JCHEM_POLAR_SURFACE_AREA>
223.92999999999995

> <JCHEM_REFRACTIVITY>
202.73020000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-({[(1S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)octanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-23         0                                  
HETATM    1  C   UNK     0     -15.284 -11.257   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.860 -10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.640 -11.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.216 -11.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.996 -11.961   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.572 -11.374   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.352 -12.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.928 -11.726   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.708 -12.666   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.284 -12.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.064 -13.018   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.640 -12.431   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.580 -13.370   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.004 -12.783   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.224 -13.722   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.648 -13.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.851 -11.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.631 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.207 -11.257   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.834  -9.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.868 -14.075   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.292 -13.488   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.512 -14.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.573 -15.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.452 -13.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.733 -15.366   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      11.156 -14.779   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.377 -15.719   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.173 -17.245   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.800 -15.132   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      15.021 -16.071   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      16.444 -15.484   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.648 -13.957   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.071 -13.370   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.275 -11.844   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.292 -14.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.665 -16.423   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      19.088 -15.836   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      20.309 -16.775   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.105 -18.302   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.325 -19.241   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      21.732 -16.188   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.953 -17.128   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.376 -16.541   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.749 -18.654   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.461 -17.950   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.004 -13.605   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.529 -16.893   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.665 -15.601   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.271 -11.429   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.377 -14.897   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.267 -14.544   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.725 -10.200   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   53                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   51                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   49                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   48                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   47                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   37                                                            
CONECT   47   30                                                            
CONECT   48   26                                                            
CONECT   49   21                                                            
CONECT   50   14                                                            
CONECT   51   13                                                            
CONECT   52   11                                                            
CONECT   53    8                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₇₁N₇O₈

Average Mass

754.0270 Da

Monoisotopic Mass

753.53641 Da

IUPAC Name

N-({[(1S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)octanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C

InChI Identifier

InChI=1S/C38H71N7O8/c1-12-13-14-15-16-17-31(47)39-21-32(48)40-26(8)33(49)44-30(20-25(6)7)36(52)45-38(10,11)37(53)41-27(9)34(50)43-29(19-24(4)5)35(51)42-28(22-46)18-23(2)3/h23-30,46H,12-22H2,1-11H3,(H,39,47)(H,40,48)(H,41,53)(H,42,51)(H,43,50)(H,44,49)(H,45,52)/t26-,27-,28-,29-,30-/m0/s1

InChI Key

ZEDKHHUQQWECFD-IIZANFQQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 151 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 151 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
strigosum		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
logP	2.25	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.93 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	202.73 m³·mol⁻¹	ChemAxon
Polarizability	85.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Lipostrigaibol D (NP0333519)

MOL for NP0333519 (Lipostrigaibol D)

3D MOL for NP0333519 (Lipostrigaibol D)

3D SDF for NP0333519 (Lipostrigaibol D)

3D-SDF for NP0333519 (Lipostrigaibol D)

PDB for NP0333519 (Lipostrigaibol D)

3D PDB for NP0333519 (Lipostrigaibol D)

SMILES for NP0333519 (Lipostrigaibol D)

INCHI for NP0333519 (Lipostrigaibol D)

Structure for NP0333519 (Lipostrigaibol D)

3D Structure for NP0333519 (Lipostrigaibol D)