NP-MRD: Showing NP-Card for BE 18257B (NP0061659)

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Record Information

Version

2.0

Created at

2022-04-28 06:24:26 UTC

Updated at

2022-04-28 06:24:27 UTC

NP-MRD ID

NP0061659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BE 18257B

Description

Cyclo(-D-Glu-Ala-D-allo-Ile-Leu-D-trp) belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. BE 18257B is found in Streptomyces misakiensis. Based on a literature review very few articles have been published on Cyclo(-D-Glu-Ala-D-allo-Ile-Leu-D-trp).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208242D          

 44 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282208242D          

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    0.0691   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -1.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -2.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -3.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5983   -3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -4.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -4.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -4.9862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2173   -5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -5.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -4.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -4.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0068   -3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -3.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -3.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -5.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -5.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -5.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -5.5993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1132   -6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -6.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 27 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 23 35  1  1  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  6  0  0  0
 15 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(C)C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N6O7/c1-6-17(4)26-31(44)36-23(13-16(2)3)29(42)35-24(14-19-15-32-21-10-8-7-9-20(19)21)30(43)34-22(11-12-25(38)39)28(41)33-18(5)27(40)37-26/h7-10,15-18,22-24,26,32H,6,11-14H2,1-5H3,(H,33,41)(H,34,43)(H,35,42)(H,36,44)(H,37,40)(H,38,39)/t17-,18-,22+,23-,24+,26+/m0/s1

> <INCHI_KEY>
UMKHUVRCCMAOBN-RGZKPZSGSA-N

> <FORMULA>
C31H44N6O7

> <MOLECULAR_WEIGHT>
612.728

> <EXACT_MASS>
612.327147781

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.89581352436406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R,5S,8R,11S,14R)-8-[(2S)-butan-2-yl]-14-[(1H-indol-3-yl)methyl]-5-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propanoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.305516711666664

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.607475677134133

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.068630912491928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.373889759246804

> <JCHEM_POLAR_SURFACE_AREA>
198.58999999999997

> <JCHEM_REFRACTIVITY>
160.25310000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,5S,8R,11S,14R)-8-[(2S)-butan-2-yl]-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.433  -0.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.433  -2.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.099  -2.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.765  -2.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.765  -0.551   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.099   0.219   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.301  -0.075   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.396  -1.321   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.301  -2.567   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.825  -4.031   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.319  -4.351   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.288  -3.207   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.764  -1.742   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.782  -3.527   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.536  -2.622   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.129  -3.248   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.117  -2.343   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.032  -4.780   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.278  -5.685   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.117  -7.217   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.363  -8.122   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.290  -7.843   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.766  -9.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.272  -9.628   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.748 -11.092   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       3.303  -8.483   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.843  -8.483   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.613  -7.150   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.153  -7.150   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       4.843  -5.816   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.613  -9.817   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.153  -9.817   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.923  -8.483   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.923 -11.151   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.265 -10.452   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.211 -11.917   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.771 -10.132   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.801 -11.276   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.685  -5.059   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.697  -1.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.451  -0.185   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.612   1.346   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.019   1.973   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.634   2.252   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   11                                                       
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   23   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   19                                                            
CONECT   40   15   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄N₆O₇

Average Mass

612.7280 Da

Monoisotopic Mass

612.32715 Da

IUPAC Name

3-[(2R,5S,8R,11S,14R)-8-[(2S)-butan-2-yl]-14-[(1H-indol-3-yl)methyl]-5-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propanoic acid

Traditional Name

3-[(2R,5S,8R,11S,14R)-8-[(2S)-butan-2-yl]-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(C)C)NC1=O

InChI Identifier

InChI=1S/C31H44N6O7/c1-6-17(4)26-31(44)36-23(13-16(2)3)29(42)35-24(14-19-15-32-21-10-8-7-9-20(19)21)30(43)34-22(11-12-25(38)39)28(41)33-18(5)27(40)37-26/h7-10,15-18,22-24,26,32H,6,11-14H2,1-5H3,(H,33,41)(H,34,43)(H,35,42)(H,36,44)(H,37,40)(H,38,39)/t17-,18-,22+,23-,24+,26+/m0/s1

InChI Key

UMKHUVRCCMAOBN-RGZKPZSGSA-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
Streptomyces misakiensis	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Lactam
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.47	ALOGPS
logP	1.31	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	160.25 m³·mol⁻¹	ChemAxon
Polarizability	64.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8092607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9916960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for BE 18257B (NP0061659)

MOL for NP0061659 (BE 18257B)

3D MOL for NP0061659 (BE 18257B)

3D SDF for NP0061659 (BE 18257B)

3D-SDF for NP0061659 (BE 18257B)

PDB for NP0061659 (BE 18257B)

3D PDB for NP0061659 (BE 18257B)

SMILES for NP0061659 (BE 18257B)

INCHI for NP0061659 (BE 18257B)

Structure for NP0061659 (BE 18257B)

3D Structure for NP0061659 (BE 18257B)