NP-MRD: Showing NP-Card for n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine (NP0247711)

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Record Information

Version

2.0

Created at

2022-09-07 09:39:33 UTC

Updated at

2022-09-07 09:39:33 UTC

NP-MRD ID

NP0247711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine

Description

SEGETALIN H 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 SEGETALIN H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211392D          

 44 46  0  0  1  0            999 V2000
    1.4707    4.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    4.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    5.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    4.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    4.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431    4.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431    5.5453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7576    5.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    5.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    4.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1553    6.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9399    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    5.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8960    4.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676    4.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4545    3.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260    2.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6699    3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983    4.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    7.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    7.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1331    8.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    8.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    9.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    9.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    9.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5223    9.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    9.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    8.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    8.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    7.3349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9309    7.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    7.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    8.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    8.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    8.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    6.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    5.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  4  0  0  0
M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.2616    4.2839   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9035    5.0250   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    6.2869   -0.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    4.8125    0.3739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    3.5804    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    2.3964    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.0764    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    0.4486   -0.6151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8410    0.3023   -1.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.7600   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0
  3  2  2  0
  3  5  1  0
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  6  7  1  0
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  9 10  1  0
 10 11  2  0
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M  END


  Mrv1652309072211392D          

 44 46  0  0  1  0            999 V2000
    1.4707    4.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    4.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    5.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    4.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3286    4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431    4.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431    5.5453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7576    5.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    5.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    4.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1553    6.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9399    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    5.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8960    4.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4687    7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    7.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1331    8.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    8.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    9.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    9.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    9.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5223    9.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    9.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    8.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    8.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    7.3349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9309    7.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    7.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    8.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    8.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    8.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    6.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    5.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0247711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCC[C@@H]1N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)CN=C(O)[C@H](CO)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N8O7/c30-29(31)32-12-4-7-20-26(42)36-22(13-17-5-2-1-3-6-17)28(44)37-23(16-38)25(41)33-15-24(40)34-21(27(43)35-20)14-18-8-10-19(39)11-9-18/h1-3,5-6,8-11,20-23,38-39H,4,7,12-16H2,(H,33,41)(H,34,40)(H,35,43)(H,36,42)(H,37,44)(H4,30,31,32)/t20-,21-,22-,23-/m0/s1

> <INCHI_KEY>
MFTFAHIWRYRALU-MLCQCVOFSA-N

> <FORMULA>
C29H38N8O7

> <MOLECULAR_WEIGHT>
610.672

> <EXACT_MASS>
610.286345596

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.29730118648527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(2S,5S,8S,14S)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine

> <JCHEM_LOGP>
-0.041124772608040795

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.448321806083386

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9295704818876076

> <JCHEM_PKA_STRONGEST_BASIC>
11.928899818506984

> <JCHEM_POLAR_SURFACE_AREA>
265.31

> <JCHEM_REFRACTIVITY>
170.78999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(2S,5S,8S,14S)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  N   UNK     0       2.745   8.041   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.079   8.811   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.079  10.351   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       5.413   8.041   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.746   8.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.080   8.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.414   8.811   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.414  10.351   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.747  11.121   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.212  10.645   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.532   9.139   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.357  11.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.821  11.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.141   9.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.606   9.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.926   7.711   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.782   6.681   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.102   5.175   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.317   7.157   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.997   8.663   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      13.036  13.182   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.942  14.428   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.473  14.267   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.315  15.835   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      11.784  15.996   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.878  17.242   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.505  18.649   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.347  17.081   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.442  18.327   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.910  18.166   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       8.720  15.674   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       7.256  15.198   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.111  16.229   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.936  13.692   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.471  13.216   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.327  14.246   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.862  13.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.717  14.801   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.038  16.307   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.502  16.783   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.647  15.753   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       8.080  12.661   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.080  11.121   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.746  10.351   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21   12   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   34   43                                                       
CONECT   43   42    8   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
Cyclo(glycyl-phenylalanyl-seryl-tyrosyl-arginyl)	MeSH
Cyclo(gly-phe-ser-tyr-arg)	MeSH

Chemical Formula

C₂₉H₃₈N₈O₇

Average Mass

610.6720 Da

Monoisotopic Mass

610.28635 Da

IUPAC Name

N-{3-[(2S,5S,8S,14S)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine

Traditional Name

N-{3-[(2S,5S,8S,14S)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine

CAS Registry Number

Not Available

SMILES

NC(=N)NCCC[C@@H]1N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)CN=C(O)[C@H](CO)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O

InChI Identifier

InChI=1S/C29H38N8O7/c30-29(31)32-12-4-7-20-26(42)36-22(13-17-5-2-1-3-6-17)28(44)37-23(16-38)25(41)33-15-24(40)34-21(27(43)35-20)14-18-8-10-19(39)11-9-18/h1-3,5-6,8-11,20-23,38-39H,4,7,12-16H2,(H,33,41)(H,34,40)(H,35,43)(H,36,42)(H,37,44)(H4,30,31,32)/t20-,21-,22-,23-/m0/s1

InChI Key

MFTFAHIWRYRALU-MLCQCVOFSA-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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Guanidine
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Carbonyl group
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	-0.041	ChemAxon
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	11.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.31 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.79 m³·mol⁻¹	ChemAxon
Polarizability	59.3 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

C00042992

Chemspider ID

8230023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10054463

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine (NP0247711)

MOL for NP0247711 (n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

3D MOL for NP0247711 (n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

3D SDF for NP0247711 (n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

3D-SDF for NP0247711 (n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

PDB for NP0247711 (n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

3D PDB for NP0247711 (n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

SMILES for NP0247711 (n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

INCHI for NP0247711 (n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

Structure for NP0247711 (n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

3D Structure for NP0247711 (n-{3-[(2s,5s,8s,14s)-5-benzyl-3,6,9,12,15-pentahydroxy-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)