NP-MRD: Showing NP-Card for (2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid (NP0225903)

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Record Information

Version

2.0

Created at

2022-09-06 04:46:15 UTC

Updated at

2022-09-06 04:46:15 UTC

NP-MRD ID

NP0225903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid

Description

Bistellettadine A belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. (2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid was first documented in 2010 (PMID: 20078082). Based on a literature review very few articles have been published on Bistellettadine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206462D          

 44 44  0  0  1  0            999 V2000
   -0.4767    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    3.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9730    3.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    5.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    4.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    5.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2817    6.3523    0.0000 N   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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  3  4  1  0  0  0  0
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  4 22  1  0  0  0  0
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 40 42  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062206462D          

 44 44  0  0  1  0            999 V2000
   -0.4767    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    3.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9730    3.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    5.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    4.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    5.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    6.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    6.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    7.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    7.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    9.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   10.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   10.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   11.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   12.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   11.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    3.1924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0876    3.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    4.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    3.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    4.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    3.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8000    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5145    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9434    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6579    3.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3724    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868    3.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3724    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    1.7852    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
 32 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  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/C=C/[C@@]1(C)CCC(C)=C[C@H]1\C=C(/C)C(O)=NC(=N)NCCCCNC(N)=N)C(O)=NC(=N)NCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C30H52N12O2/c1-20-11-13-30(4,12-9-10-21(2)24(43)41-28(35)39-16-7-5-14-37-26(31)32)23(18-20)19-22(3)25(44)42-29(36)40-17-8-6-15-38-27(33)34/h9-10,12,18-19,23H,5-8,11,13-17H2,1-4H3,(H4,31,32,37)(H4,33,34,38)(H3,35,39,41,43)(H3,36,40,42,44)/b12-9+,21-10+,22-19+/t23-,30-/m0/s1

> <INCHI_KEY>
GJLJUAOHBZWEOI-YTUCPFNOSA-N

> <FORMULA>
C30H52N12O2

> <MOLECULAR_WEIGHT>
612.828

> <EXACT_MASS>
612.433618962

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.82514352565718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-N-[N-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1R,2S)-2-[(1E)-2-{[N-(4-carbamimidamidobutyl)carbamimidoyl]-C-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid

> <JCHEM_LOGP>
-1.3546937376464407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
1.1914171215606717

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5569454592983325

> <JCHEM_PKA_STRONGEST_BASIC>
15.30164267439276

> <JCHEM_POLAR_SURFACE_AREA>
260.73999999999995

> <JCHEM_REFRACTIVITY>
221.79029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-N-[N-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1R,2S)-2-[(1E)-2-{[N-(4-carbamimidamidobutyl)carbamimidoyl]-C-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.890   1.618   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.363   3.065   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.353   4.245   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.826   5.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.816   6.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.290   8.319   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.227   8.586   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.279   9.498   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.796   9.231   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -1.753  10.945   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.743  12.125   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.259  11.858   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -2.216  13.572   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.206  14.752   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.679  16.199   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.669  17.379   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.142  18.826   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -4.132  20.006   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.605  21.453   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.595  22.632   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -2.089  21.720   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.690   5.959   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.164   7.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.024   6.729   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.358   5.959   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.691   6.729   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.025   5.959   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.025   4.419   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.359   6.729   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.359   8.269   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       8.692   5.959   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.026   6.729   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      10.026   8.269   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      11.360   5.959   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.693   6.729   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.027   5.959   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.361   6.729   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.694   5.959   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      18.028   6.729   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      19.362   5.959   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      20.695   6.729   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      19.362   4.419   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.680   4.779   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.153   3.332   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    4   23   24   43                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   22   44                                                       
CONECT   44   43    2                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂N₁₂O₂

Average Mass

612.8280 Da

Monoisotopic Mass

612.43362 Da

IUPAC Name

(2E,4E)-N-[N-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1R,2S)-2-[(1E)-2-{[N-(4-carbamimidamidobutyl)carbamimidoyl]-C-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(=C/C=C/[C@@]1(C)CCC(C)=C[C@H]1\C=C(/C)C(O)=NC(=N)NCCCCNC(N)=N)C(O)=NC(=N)NCCCCNC(N)=N

InChI Identifier

InChI=1S/C30H52N12O2/c1-20-11-13-30(4,12-9-10-21(2)24(43)41-28(35)39-16-7-5-14-37-26(31)32)23(18-20)19-22(3)25(44)42-29(36)40-17-8-6-15-38-27(33)34/h9-10,12,18-19,23H,5-8,11,13-17H2,1-4H3,(H4,31,32,37)(H4,33,34,38)(H3,35,39,41,43)(H3,36,40,42,44)/b12-9+,21-10+,22-19+/t23-,30-/m0/s1

InChI Key

GJLJUAOHBZWEOI-YTUCPFNOSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
N-acyl-amine
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	-1.4	ChemAxon
pKa (Strongest Acidic)	0.56	ChemAxon
pKa (Strongest Basic)	15.3	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	260.74 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	221.79 m³·mol⁻¹	ChemAxon
Polarizability	69.83 Å³	ChemAxon
Number of Rings	1	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8636832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10461420

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu M, Pochapsky SS, Snider BB: Synthesis of (+/-)-bistellettadine A. Org Lett. 2010 Feb 19;12(4):828-31. doi: 10.1021/ol902895e. [PubMed:20078082 ]
LOTUS database [Link]

Showing NP-Card for (2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid (NP0225903)

MOL for NP0225903 ((2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid)

3D MOL for NP0225903 ((2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid)

3D SDF for NP0225903 ((2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid)

3D-SDF for NP0225903 ((2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid)

PDB for NP0225903 ((2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid)

3D PDB for NP0225903 ((2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid)

SMILES for NP0225903 ((2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid)

INCHI for NP0225903 ((2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid)

Structure for NP0225903 ((2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid)

3D Structure for NP0225903 ((2e,4e)-n-[n-(4-carbamimidamidobutyl)carbamimidoyl]-5-[(1r,2s)-2-[(1e)-2-{[n-(4-carbamimidamidobutyl)carbamimidoyl]-c-hydroxycarbonimidoyl}-2-methyleth-1-en-1-yl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienimidic acid)