NP-MRD: Showing NP-Card for 3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid (NP0197607)

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Record Information

Version

2.0

Created at

2022-09-04 15:54:16 UTC

Updated at

2022-09-04 15:54:16 UTC

NP-MRD ID

NP0197607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid

Description

3-{3,6,9,12,15-Pentahydroxy-14-[(1H-indol-3-yl)methyl]-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl}propanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 3-{3,6,9,12,15-pentahydroxy-14-[(1H-indol-3-yl)methyl]-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217542D          

 44 46  0  0  0  0            999 V2000
    1.8228    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    3.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    1.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    1.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -3.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841   -3.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -3.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -2.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0273   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    0.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    1.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    2.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    3.4127    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
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 42 37  1  4  0  0  0
 42 43  2  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
   -5.9871    2.4977   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    1.4356   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    0.1051   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707    1.6992   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    0.8448   -0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1401    0.7208    0.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    1.4780    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.8901    2.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    2.9315    1.2680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6724    3.6116    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    3.1886    2.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    3.0181    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.2706    2.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    2.5000    0.2707 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5525   -3.1224    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5063   -1.1974   -0.8218 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1561   -2.0683   -2.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042217542D          

 44 46  0  0  0  0            999 V2000
    1.8228    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0579    1.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5356    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -3.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841   -3.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -3.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -2.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    0.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    1.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    2.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    3.4127    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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 14  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
 28 33  1  0  0  0  0
 34 23  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 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
 39 41  1  0  0  0  0
 42 37  1  4  0  0  0
 42 43  2  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C(C)N=C(O)C(CCC(O)=O)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C(CC(C)C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N6O7/c1-16(2)12-23-29(42)36-24(13-17(3)4)30(43)37-25(14-19-15-32-21-9-7-6-8-20(19)21)31(44)34-22(10-11-26(38)39)28(41)33-18(5)27(40)35-23/h6-9,15-18,22-25,32H,10-14H2,1-5H3,(H,33,41)(H,34,44)(H,35,40)(H,36,42)(H,37,43)(H,38,39)

> <INCHI_KEY>
HDXCQTKSXNYXGI-UHFFFAOYSA-N

> <FORMULA>
C31H44N6O7

> <MOLECULAR_WEIGHT>
612.728

> <EXACT_MASS>
612.327147781

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.9604170283538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3,6,9,12,15-pentahydroxy-14-[(1H-indol-3-yl)methyl]-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl}propanoic acid

> <JCHEM_LOGP>
1.4026540727242107

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5271607672527878

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.868808805792608

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000002647917

> <JCHEM_POLAR_SURFACE_AREA>
216.03999999999994

> <JCHEM_REFRACTIVITY>
162.93860000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[3,6,9,12,15-pentahydroxy-14-(1H-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.402   7.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.896   7.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.866   8.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.420   5.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.451   4.586   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.975   3.121   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.568   2.494   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.678   3.400   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.407   0.963   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.000   0.337   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.653   0.058   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.814  -1.474   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.568  -2.379   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.221  -2.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.382  -3.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.789  -4.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.950  -5.790   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.704  -6.695   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.356  -6.416   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.467  -1.195   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.973  -1.515   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.449  -2.980   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.003  -0.371   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.510  -0.691   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.986  -2.156   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.080  -3.401   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.986  -4.647   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.450  -4.171   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.784  -4.941   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.118  -4.171   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.118  -2.631   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.784  -1.861   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.450  -2.631   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.528   1.094   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       7.298   2.428   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.838   2.428   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.528   3.761   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.298   5.095   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.838   5.095   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.608   6.429   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.608   3.761   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.988   3.761   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       3.957   4.906   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.433   6.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   25   28                                                  
CONECT   34   23   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42    5   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
3-{3,6,9,12,15-pentahydroxy-14-[(1H-indol-3-yl)methyl]-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl}propanoate	Generator

Chemical Formula

C₃₁H₄₄N₆O₇

Average Mass

612.7280 Da

Monoisotopic Mass

612.32715 Da

IUPAC Name

3-{3,6,9,12,15-pentahydroxy-14-[(1H-indol-3-yl)methyl]-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl}propanoic acid

Traditional Name

3-[3,6,9,12,15-pentahydroxy-14-(1H-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C(C)N=C(O)C(CCC(O)=O)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C(CC(C)C)N=C1O

InChI Identifier

InChI=1S/C31H44N6O7/c1-16(2)12-23-29(42)36-24(13-17(3)4)30(43)37-25(14-19-15-32-21-9-7-6-8-20(19)21)31(44)34-22(10-11-26(38)39)28(41)33-18(5)27(40)35-23/h6-9,15-18,22-25,32H,10-14H2,1-5H3,(H,33,41)(H,34,44)(H,35,40)(H,36,42)(H,37,43)(H,38,39)

InChI Key

HDXCQTKSXNYXGI-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Lactam
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	1.4	ChemAxon
pKa (Strongest Acidic)	-6.9	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	162.94 m³·mol⁻¹	ChemAxon
Polarizability	63.96 Å³	ChemAxon
Number of Rings	3	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

20147380

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20841356

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid (NP0197607)

MOL for NP0197607 (3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid)

3D MOL for NP0197607 (3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid)

3D SDF for NP0197607 (3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid)

3D-SDF for NP0197607 (3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid)

PDB for NP0197607 (3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid)

3D PDB for NP0197607 (3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid)

SMILES for NP0197607 (3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid)

INCHI for NP0197607 (3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid)

Structure for NP0197607 (3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid)

3D Structure for NP0197607 (3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-5-methyl-8,11-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid)