NP-MRD: Showing NP-Card for 6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid (NP0318134)

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Record Information

Version

2.0

Created at

2022-09-11 18:26:44 UTC

Updated at

2022-09-11 18:26:44 UTC

NP-MRD ID

NP0318134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid

Description

6-{9-Benzyl-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-10-oxo-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-10-oxo-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220262D          

 47 51  0  0  0  0            999 V2000
   -0.0567   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3658   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -4.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -4.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -3.0789    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 39 31  1  4  0  0  0
 39 40  2  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
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   -4.1276   -5.8799    0.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190   -4.5294    0.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4835   -1.7070   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2350    1.3912    2.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    1.6654    0.3503 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6075    2.1679    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112220262D          

 47 51  0  0  0  0            999 V2000
   -0.0567   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7947   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7947    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -4.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -4.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -3.0789    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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  2  0  0  0  0
 17 19  1  0  0  0  0
 20 11  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 39 31  1  4  0  0  0
 39 40  2  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CON1C=C(CC2N=C(O)C(CCCCCC(O)=O)N=C(O)C3CCCCN3C(=O)C(CC3=CC=CC=C3)N=C2O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N5O7/c1-47-40-22-24(25-14-8-9-16-29(25)40)21-27-33(44)38-28(20-23-12-4-2-5-13-23)35(46)39-19-11-10-17-30(39)34(45)36-26(32(43)37-27)15-6-3-7-18-31(41)42/h2,4-5,8-9,12-14,16,22,26-28,30H,3,6-7,10-11,15,17-21H2,1H3,(H,36,45)(H,37,43)(H,38,44)(H,41,42)

> <INCHI_KEY>
NTAHFSRRNUUVIN-UHFFFAOYSA-N

> <FORMULA>
C35H43N5O7

> <MOLECULAR_WEIGHT>
645.757

> <EXACT_MASS>
645.316248745

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.86241739811047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-10-oxo-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid

> <JCHEM_LOGP>
3.34158054791027

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8165834487741295

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.833828735493217

> <JCHEM_PKA_STRONGEST_BASIC>
5.499675181402392

> <JCHEM_POLAR_SURFACE_AREA>
169.54

> <JCHEM_REFRACTIVITY>
175.6202999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3H,6H,9H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.106  -3.929   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.513  -3.302   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -2.759  -4.207   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.223  -3.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.128  -4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.438  -3.644   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   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  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -6.668   0.770   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -7.438   2.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668   3.437   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.978   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.748   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.288   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.058   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.288   0.770   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -9.748   0.770   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -11.082   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.416   0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -11.082  -1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.416  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.749  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.083  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.417  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.417   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -15.083   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.749   0.000   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -9.748  -2.310   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -8.978  -3.644   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.748  -4.977   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.223  -6.223   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.543  -7.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.399  -8.760   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.934  -8.284   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.614  -6.778   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.759  -5.747   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39    7   41                                                  
CONECT   41   40                                                            
CONECT   42    5   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42    3                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-10-oxo-3H,6H,9H,10H,12H,13H,14H,15H,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoate	Generator

Chemical Formula

C₃₅H₄₃N₅O₇

Average Mass

645.7570 Da

Monoisotopic Mass

645.31625 Da

IUPAC Name

6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-10-oxo-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid

Traditional Name

6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3H,6H,9H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid

CAS Registry Number

Not Available

SMILES

CON1C=C(CC2N=C(O)C(CCCCCC(O)=O)N=C(O)C3CCCCN3C(=O)C(CC3=CC=CC=C3)N=C2O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C35H43N5O7/c1-47-40-22-24(25-14-8-9-16-29(25)40)21-27-33(44)38-28(20-23-12-4-2-5-13-23)35(46)39-19-11-10-17-30(39)34(45)36-26(32(43)37-27)15-6-3-7-18-31(41)42/h2,4-5,8-9,12-14,16,22,26-28,30H,3,6-7,10-11,15,17-21H2,1H3,(H,36,45)(H,37,43)(H,38,44)(H,41,42)

InChI Key

NTAHFSRRNUUVIN-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

Not Available

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

Cyclic alpha peptide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Piperidine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Carboxylic acid
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxide
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	3.34	ChemAxon
pKa (Strongest Acidic)	-0.83	ChemAxon
pKa (Strongest Basic)	5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.54 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	175.62 m³·mol⁻¹	ChemAxon
Polarizability	68.86 Å³	ChemAxon
Number of Rings	5	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

163063244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid (NP0318134)

MOL for NP0318134 (6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid)

3D MOL for NP0318134 (6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid)

3D SDF for NP0318134 (6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid)

3D-SDF for NP0318134 (6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid)

PDB for NP0318134 (6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid)

3D PDB for NP0318134 (6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid)

SMILES for NP0318134 (6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid)

INCHI for NP0318134 (6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid)

Structure for NP0318134 (6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid)

3D Structure for NP0318134 (6-{9-benzyl-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-10-oxo-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoic acid)