NP-MRD: Showing NP-Card for 8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid (NP0165462)

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Record Information

Version

2.0

Created at

2022-09-03 00:36:54 UTC

Updated at

2022-09-03 00:36:54 UTC

NP-MRD ID

NP0165462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

Description

8,15-Bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid is found in Planktothrix rubescens. 8,15-Bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509452D          

 73 74  0  0  0  0            999 V2000
   -3.9063   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -2.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -4.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -5.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -4.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
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 22 30  1  0  0  0  0
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 36 38  1  0  0  0  0
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 38 46  1  0  0  0  0
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 18 66  1  0  0  0  0
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 68 70  1  0  0  0  0
 34 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
M  END

     RDKit          3D

146147  0  0  0  0  0  0  0  0999 V2000
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    0.6365    3.2528    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8088    0.4055   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5448    1.8920   -3.4890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7949    3.2613   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241509452D          

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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 38 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
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 18 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 34 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCNC(N)=N)NC(=O)CC(NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H73N13O12/c1-26(23-27(2)37(73-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(64)59-35(45(69)70)19-20-39(63)61(6)30(5)42(66)55-29(4)41(65)58-34(16-12-22-54-48(51)52)44(68)60-36(46(71)72)25-38(62)56-33(43(67)57-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,27-29,32-37H,5,11-12,15-16,19-22,24-25H2,1-4,6-7H3,(H,55,66)(H,56,62)(H,57,67)(H,58,65)(H,59,64)(H,60,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)

> <INCHI_KEY>
UNKUVURYGRFCIZ-UHFFFAOYSA-N

> <FORMULA>
C48H73N13O12

> <MOLECULAR_WEIGHT>
1024.191

> <EXACT_MASS>
1023.550164843

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
107.89852993107009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,15-bis(3-carbamimidamidopropyl)-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-5.433214840699257

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.587417728926501

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9782078706554675

> <JCHEM_PKA_STRONGEST_BASIC>
12.01374522067524

> <JCHEM_POLAR_SURFACE_AREA>
402.53999999999996

> <JCHEM_REFRACTIVITY>
288.75220000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,15-bis(3-carbamimidamidopropyl)-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -7.292  -4.124   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.074  -5.067   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.649  -4.484   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.431  -5.427   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.639  -6.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.422  -7.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.629  -9.422   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.055 -10.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.272  -9.062   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.064  -7.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.441  -2.958   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.659  -2.015   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.016  -2.375   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.808  -0.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.025   0.094   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.382  -0.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.165  -1.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.261  -0.626   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.230   0.518   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.000   1.852   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.374   3.259   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.506   1.532   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.299   3.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.516   4.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.308   5.526   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.526   6.469   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.318   7.995   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.893   8.578   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.536   8.938   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      16.004   4.620   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      18.672   4.620   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      17.338   2.310   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.098  -1.064   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.017  -3.109   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   66                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   71                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   38   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   68                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   18   67                                                  
CONECT   67   66                                                            
CONECT   68   62   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   34   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

View in JSmol

Synonyms

Value	Source
8,15-Bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate	Generator

Chemical Formula

C₄₈H₇₃N₁₃O₁₂

Average Mass

1024.1910 Da

Monoisotopic Mass

1023.55016 Da

IUPAC Name

8,15-bis(3-carbamimidamidopropyl)-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCNC(N)=N)NC(=O)CC(NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C48H73N13O12/c1-26(23-27(2)37(73-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(64)59-35(45(69)70)19-20-39(63)61(6)30(5)42(66)55-29(4)41(65)58-34(16-12-22-54-48(51)52)44(68)60-36(46(71)72)25-38(62)56-33(43(67)57-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,27-29,32-37H,5,11-12,15-16,19-22,24-25H2,1-4,6-7H3,(H,55,66)(H,56,62)(H,57,67)(H,58,65)(H,59,64)(H,60,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)

InChI Key

UNKUVURYGRFCIZ-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
Planktothrix rubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Carboximidamide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Imine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.11	ALOGPS
logP	-5.4	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	12.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	402.54 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	288.75 m³·mol⁻¹	ChemAxon
Polarizability	107.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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References

General References

LOTUS database [Link]

Showing NP-Card for 8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid (NP0165462)

MOL for NP0165462 (8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

3D MOL for NP0165462 (8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

3D SDF for NP0165462 (8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

3D-SDF for NP0165462 (8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

PDB for NP0165462 (8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

3D PDB for NP0165462 (8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

SMILES for NP0165462 (8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

INCHI for NP0165462 (8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

Structure for NP0165462 (8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

3D Structure for NP0165462 (8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)