NP-MRD: Showing NP-Card for Cyclotheonamide B (NP0076388)

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Record Information

Version

2.0

Created at

2022-04-28 21:31:37 UTC

Updated at

2022-04-28 21:31:37 UTC

NP-MRD ID

NP0076388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclotheonamide B

Description

Cyclotheonamide B belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Cyclotheonamide B is found in Theonella swinhoei. Cyclotheonamide B was first documented in 1995 (PMID: 7582977). Based on a literature review very few articles have been published on Cyclotheonamide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223312D          

 54 57  0  0  1  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    3.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    4.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    3.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    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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  1 25  1  0  0  0  0
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 27 29  1  0  0  0  0
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 15 32  1  0  0  0  0
 11 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  5 40  1  1  0  0  0
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M  END

     RDKit          3D

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  9 65  1  1
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 16 72  1  0
 16 73  1  0
M  END


  Mrv1652304282223312D          

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   -0.1830    4.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    5.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    6.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    6.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    1.5727    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  1 25  1  0  0  0  0
 19 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 11 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  5 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
  1 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@H]1CNC(=O)\C=C\[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H47N9O8/c1-22(47)42-29-21-41-31(49)16-13-25(19-24-11-14-26(48)15-12-24)43-33(51)28(20-23-7-3-2-4-8-23)45-35(53)32(50)27(9-5-17-40-37(38)39)44-34(52)30-10-6-18-46(30)36(29)54/h2-4,7-8,11-16,25,27-30,48H,5-6,9-10,17-21H2,1H3,(H,41,49)(H,42,47)(H,43,51)(H,44,52)(H,45,53)(H4,38,39,40)/b16-13+/t25-,27+,28-,29+,30+/m1/s1

> <INCHI_KEY>
KVILZKPCTDRTNA-XRBZIDJVSA-N

> <FORMULA>
C37H47N9O8

> <MOLECULAR_WEIGHT>
745.838

> <EXACT_MASS>
745.354759509

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
77.13923253292342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]acetamide

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-1.3071057642963735

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.443885671102116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498132519464557

> <JCHEM_PKA_STRONGEST_BASIC>
11.902977254649688

> <JCHEM_POLAR_SURFACE_AREA>
265.01

> <JCHEM_REFRACTIVITY>
207.1303999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-2H,3H,6H,7H,9H,10H,14H,15H,16H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]acetamide

> <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      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.088   6.295   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.564   7.760   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.342   9.006   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104   7.760   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.580   6.295   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.351   6.131   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334   0.770   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.655  -3.046   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.186  -3.207   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.813  -1.800   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      10.669   3.080   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      13.337   3.080   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      12.003   5.390   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       3.009   9.006   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.383  10.413   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.851  10.574   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.225  11.980   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.130  13.226   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.661  13.065   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.288  11.658   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.684   6.131   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.000   5.332   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.967   3.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.284   2.994   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.634   3.735   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.667   5.274   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.350   6.073   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.950   2.936   0.000  0.00  0.00           O+0
CONECT    1    2   25   47                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   32                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    1                                                       
CONECT   26   19   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   16   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   15                                                       
CONECT   33   11   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    5   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47    1   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₇N₉O₈

Average Mass

745.8380 Da

Monoisotopic Mass

745.35476 Da

IUPAC Name

N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]acetamide

Traditional Name

N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-2H,3H,6H,7H,9H,10H,14H,15H,16H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@H]1CNC(=O)\C=C\[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C37H47N9O8/c1-22(47)42-29-21-41-31(49)16-13-25(19-24-11-14-26(48)15-12-24)43-33(51)28(20-23-7-3-2-4-8-23)45-35(53)32(50)27(9-5-17-40-37(38)39)44-34(52)30-10-6-18-46(30)36(29)54/h2-4,7-8,11-16,25,27-30,48H,5-6,9-10,17-21H2,1H3,(H,41,49)(H,42,47)(H,43,51)(H,44,52)(H,45,53)(H4,38,39,40)/b16-13+/t25-,27+,28-,29+,30+/m1/s1

InChI Key

KVILZKPCTDRTNA-XRBZIDJVSA-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
Theonella swinhoei	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Alpha-dipeptide
Cyclic alpha peptide
Macrolactam
N-acyl-alpha amino acid or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Acetamide
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Ketone
Lactam
Secondary carboxylic acid amide
Cyclic ketone
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organonitrogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic nitrogen compound
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	-0.35	ALOGPS
logP	-1.3	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	11.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	265.01 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	207.13 m³·mol⁻¹	ChemAxon
Polarizability	77.14 Å³	ChemAxon
Number of Rings	4	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

C00028866

Chemspider ID

8570696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10395255

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maryanoff BE, Zhang HC, Greco MN, Glover KA, Kauffman JA, Andrade-Gordon P: Cyclotheonamide derivatives: synthesis and thrombin inhibition. Exploration of specific structure-function issues. Bioorg Med Chem. 1995 Aug;3(8):1025-38. doi: 10.1016/0968-0896(95)00098-2. [PubMed:7582977 ]

Showing NP-Card for Cyclotheonamide B (NP0076388)

MOL for NP0076388 (Cyclotheonamide B)

3D MOL for NP0076388 (Cyclotheonamide B)

3D SDF for NP0076388 (Cyclotheonamide B)

3D-SDF for NP0076388 (Cyclotheonamide B)

PDB for NP0076388 (Cyclotheonamide B)

3D PDB for NP0076388 (Cyclotheonamide B)

SMILES for NP0076388 (Cyclotheonamide B)

INCHI for NP0076388 (Cyclotheonamide B)

Structure for NP0076388 (Cyclotheonamide B)

3D Structure for NP0076388 (Cyclotheonamide B)