NP-MRD: Showing NP-Card for 3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid (NP0175577)

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Record Information

Version

2.0

Created at

2022-09-03 13:04:46 UTC

Updated at

2022-09-03 13:04:46 UTC

NP-MRD ID

NP0175577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid

Description

Eusynstyelamide belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. 3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid is found in Eusynstyela latericius and Polyandrocarpa misakiensis. Eusynstyelamide is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501452D          

 49 52  0  0  0  0            999 V2000
   -0.9252    2.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9252   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -3.0746    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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M  END

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004201501452D          

 49 52  0  0  0  0            999 V2000
   -0.9252    2.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    1.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -3.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -3.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -1.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    0.8145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -4.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -5.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -6.2961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -6.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -6.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -7.3507    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -5.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -5.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -3.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -3.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -3.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -4.6140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 19 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 29 38  1  0  0  0  0
 32 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCCNC(=O)C(O)(O)C(C1=CNC2=CC(Br)=CC=C12)C(O)(CC1=CNC2=CC(Br)=CC=C12)C(=O)NCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C32H42Br2N10O5/c33-19-5-7-21-18(16-43-24(21)13-19)15-31(47,27(45)39-9-1-3-11-41-29(35)36)26(23-17-44-25-14-20(34)6-8-22(23)25)32(48,49)28(46)40-10-2-4-12-42-30(37)38/h5-8,13-14,16-17,26,43-44,47-49H,1-4,9-12,15H2,(H,39,45)(H,40,46)(H4,35,36,41)(H4,37,38,42)

> <INCHI_KEY>
WZUZGLZZNWYREM-UHFFFAOYSA-N

> <FORMULA>
C32H42Br2N10O5

> <MOLECULAR_WEIGHT>
806.561

> <EXACT_MASS>
804.17064

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
76.52925898366665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(6-bromo-1H-indol-3-yl)-2-[(6-bromo-1H-indol-3-yl)methyl]-N,N'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
-0.5240098147892279

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.247849252020652

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.560688719592257

> <JCHEM_PKA_STRONGEST_BASIC>
12.204655433562786

> <JCHEM_POLAR_SURFACE_AREA>
274.27

> <JCHEM_REFRACTIVITY>
213.4633

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-bromo-1H-indol-3-yl)-2-[(6-bromo-1H-indol-3-yl)methyl]-N,N'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  N   UNK     0      -1.727   4.930   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.497   3.597   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.037   3.597   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -1.727   2.263   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.497   0.929   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.727  -0.404   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.497  -1.738   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.727  -3.072   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.497  -4.406   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.727  -5.739   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.497  -7.073   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.187  -5.739   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.187  -7.279   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.187  -4.199   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.353  -5.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.123  -4.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.655  -4.245   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.975  -2.738   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.641  -1.968   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.321  -0.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.856   0.014   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0       0.536   1.520   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0      -0.288  -1.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.032  -2.523   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.497  -2.999   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.123  -7.073   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.893  -8.407   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.789  -7.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.789  -9.383   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.035 -10.288   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.559 -11.753   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.019 -11.753   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.011 -12.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.517 -12.577   0.000  0.00  0.00           C+0
HETATM   35 Br   UNK     0      -3.548 -13.721   0.000  0.00  0.00          Br+0
HETATM   36  C   UNK     0      -2.993 -11.112   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.963  -9.968   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.457 -10.288   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.457  -6.303   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.457  -4.763   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       4.790  -7.073   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       6.124  -6.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.458  -7.073   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.791  -6.303   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.125  -7.073   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      11.459  -6.303   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      12.792  -7.073   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      14.126  -6.303   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      12.792  -8.613   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   26                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   16   19                                                  
CONECT   26   15   27   28   39                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   29   32                                                  
CONECT   39   26   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
3-(6-Bromo-1H-indol-3-yl)-2-[(6-bromo-1H-indol-3-yl)methyl]-N,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidate	Generator

Chemical Formula

C₃₂H₄₂Br₂N₁₀O₅

Average Mass

806.5610 Da

Monoisotopic Mass

804.17064 Da

IUPAC Name

3-(6-bromo-1H-indol-3-yl)-2-[(6-bromo-1H-indol-3-yl)methyl]-N,N'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediamide

Traditional Name

3-(6-bromo-1H-indol-3-yl)-2-[(6-bromo-1H-indol-3-yl)methyl]-N,N'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediamide

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCCNC(=O)C(O)(O)C(C1=CNC2=CC(Br)=CC=C12)C(O)(CC1=CNC2=CC(Br)=CC=C12)C(=O)NCCCCNC(N)=N

InChI Identifier

InChI=1S/C32H42Br2N10O5/c33-19-5-7-21-18(16-43-24(21)13-19)15-31(47,27(45)39-9-1-3-11-41-29(35)36)26(23-17-44-25-14-20(34)6-8-22(23)25)32(48,49)28(46)40-10-2-4-12-42-30(37)38/h5-8,13-14,16-17,26,43-44,47-49H,1-4,9-12,15H2,(H,39,45)(H,40,46)(H4,35,36,41)(H4,37,38,42)

InChI Key

WZUZGLZZNWYREM-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Eusynstyela latericius	LOTUS Database	35616633
Polyandrocarpa misakiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
Triptan
3-alkylindole
Indole
Aryl bromide
Aryl halide
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Carboximidamide
Azacycle
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl hydrate
Carboxylic acid derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen 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	1.75	ALOGPS
logP	-0.52	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	12.2	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	274.27 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	213.46 m³·mol⁻¹	ChemAxon
Polarizability	76.53 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427997

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid (NP0175577)

MOL for NP0175577 (3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid)

3D MOL for NP0175577 (3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid)

3D SDF for NP0175577 (3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid)

3D-SDF for NP0175577 (3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid)

PDB for NP0175577 (3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid)

3D PDB for NP0175577 (3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid)

SMILES for NP0175577 (3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid)

INCHI for NP0175577 (3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid)

Structure for NP0175577 (3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid)

3D Structure for NP0175577 (3-(6-bromo-1h-indol-3-yl)-2-[(6-bromo-1h-indol-3-yl)methyl]-n,n'-bis(4-carbamimidamidobutyl)-2,4,4-trihydroxypentanediimidic acid)