NP-MRD: Showing NP-Card for 3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid (NP0211536)

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Record Information

Version

2.0

Created at

2022-09-05 09:51:34 UTC

Updated at

2022-09-05 09:51:34 UTC

NP-MRD ID

NP0211536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid

Description

Scytonemide A 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. 3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid was first documented in 2010 (PMID: 21058727). Based on a literature review a small amount of articles have been published on Scytonemide A (PMID: 29400964) (PMID: 23172644).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211512D          

 53 54  0  0  1  0            999 V2000
   -3.0822    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    1.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3663    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    0.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7210    0.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -1.1950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6001   -1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -3.0093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 24 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 48 51  1  0  0  0  0
 51 52  2  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  4  0  0  0
M  END

     RDKit          3D

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   -6.9203   -3.0054    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 93  1  0
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 46 98  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
M  END


  Mrv1652309052211512D          

 53 54  0  0  1  0            999 V2000
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   -1.9016    1.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2821   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6001   -1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7303   -1.9814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4447   -2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -4.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -5.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -1.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -0.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3892    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    0.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    1.8683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9014    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    3.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1017    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    1.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    2.3663    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  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  2  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0211536

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H56N8O9/c1-7-21(6)31-36(53)42-27(18-45)34(51)43-30(20(4)5)35(52)40-23(14-19(2)3)16-38-26(15-22-8-10-24(46)11-9-22)32(49)39-17-29(48)41-25(33(50)44-31)12-13-28(37)47/h8-11,16,19-21,23,25-27,30-31,45-46H,7,12-15,17-18H2,1-6H3,(H2,37,47)(H,39,49)(H,40,52)(H,41,48)(H,42,53)(H,43,51)(H,44,50)/t21-,23-,25+,26-,27-,30-,31-/m0/s1

> <INCHI_KEY>
HJKXQQVDTIEFDD-ADDJGAGCSA-N

> <FORMULA>
C36H56N8O9

> <MOLECULAR_WEIGHT>
744.891

> <EXACT_MASS>
744.417025415

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.75497132892878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-11-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid

> <JCHEM_LOGP>
2.0351162811371424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9358715015582075

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.631237244817564

> <JCHEM_PKA_STRONGEST_BASIC>
12.74386340536031

> <JCHEM_POLAR_SURFACE_AREA>
292.43999999999994

> <JCHEM_REFRACTIVITY>
206.98620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.754   3.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.218   3.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.550   1.872   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.417   0.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.014   1.757   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.346   0.370   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.393  -0.759   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.895  -0.416   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.939  -2.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.987  -3.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.488  -3.017   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.536  -4.146   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.082  -5.617   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -7.037  -3.803   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.438  -2.573   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.208  -4.096   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.412  -5.056   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.225  -4.659   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.429  -3.699   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.763  -4.469   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.763  -6.009   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.097  -3.699   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.430  -4.469   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.430  -6.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.764  -6.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.764  -8.319   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.430  -9.089   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.430 -10.629   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.097  -8.319   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.097  -6.779   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       5.097  -2.159   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.530  -1.596   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.760  -0.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.193   0.489   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.397  -0.471   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.831   0.092   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.168  -1.994   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.556   0.887   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.009   2.359   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.511   2.701   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.962   3.487   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.416   4.959   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.368   6.088   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.917   5.302   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       3.461   3.145   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.593   4.417   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.261   5.805   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.057   4.302   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.190   5.574   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.346   5.459   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       0.389   2.915   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -1.146   3.030   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.815   4.417   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   22   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52                                                       
CONECT   52   51    5   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆N₈O₉

Average Mass

744.8910 Da

Monoisotopic Mass

744.41703 Da

IUPAC Name

3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-11-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid

Traditional Name

3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H56N8O9/c1-7-21(6)31-36(53)42-27(18-45)34(51)43-30(20(4)5)35(52)40-23(14-19(2)3)16-38-26(15-22-8-10-24(46)11-9-22)32(49)39-17-29(48)41-25(33(50)44-31)12-13-28(37)47/h8-11,16,19-21,23,25-27,30-31,45-46H,7,12-15,17-18H2,1-6H3,(H2,37,47)(H,39,49)(H,40,52)(H,41,48)(H,42,53)(H,43,51)(H,44,50)/t21-,23-,25+,26-,27-,30-,31-/m0/s1

InChI Key

HJKXQQVDTIEFDD-ADDJGAGCSA-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
Fatty amide
Benzenoid
Fatty acyl
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Lactam
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Alcohol
Organic oxide
Organonitrogen compound
Imine
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
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	2.04	ChemAxon
pKa (Strongest Acidic)	-0.63	ChemAxon
pKa (Strongest Basic)	12.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	292.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	206.99 m³·mol⁻¹	ChemAxon
Polarizability	77.75 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

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

50900680

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Krunic A, Vallat A, Mo S, Lantvit DD, Swanson SM, Orjala J: Scytonemides A and B, cyclic peptides with 20S proteasome inhibitory activity from the cultured cyanobacterium Scytonema hofmanii. J Nat Prod. 2010 Nov 29;73(11):1927-32. doi: 10.1021/np100600z. Epub 2010 Nov 8. [PubMed:21058727 ]
Wilson TA, Tokarski RJ 2nd, Sullivan P, Demoret RM, Orjala J, Rakotondraibe LH, Fuchs JR: Total Synthesis of Scytonemide A Employing Weinreb AM Solid-Phase Resin. J Nat Prod. 2018 Mar 23;81(3):534-542. doi: 10.1021/acs.jnatprod.7b00912. Epub 2018 Feb 5. [PubMed:29400964 ]
Nagarajan M, Maruthanayagam V, Sundararaman M: SAR analysis and bioactive potentials of freshwater and terrestrial cyanobacterial compounds: a review. J Appl Toxicol. 2013 May;33(5):313-49. doi: 10.1002/jat.2833. Epub 2012 Nov 22. [PubMed:23172644 ]
LOTUS database [Link]

Showing NP-Card for 3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid (NP0211536)

MOL for NP0211536 (3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid)

3D MOL for NP0211536 (3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid)

3D SDF for NP0211536 (3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid)

3D-SDF for NP0211536 (3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid)

PDB for NP0211536 (3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid)

3D PDB for NP0211536 (3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid)

SMILES for NP0211536 (3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid)

INCHI for NP0211536 (3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid)

Structure for NP0211536 (3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid)

3D Structure for NP0211536 (3-[(2r,5s,8s,11s,14s,17s)-5-[(2s)-butan-2-yl]-3,6,9,12,18,21-hexahydroxy-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-isopropyl-14-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]propanimidic acid)