NP-MRD: Showing NP-Card for Nostophycin (NP0072278)

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Record Information

Version

2.0

Created at

2022-04-28 17:38:38 UTC

Updated at

2022-04-28 17:38:38 UTC

NP-MRD ID

NP0072278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nostophycin

Description

3-[(3R,6S,9S,18R,21S,22R,25S)-6-benzyl-3-[(2S)-butan-2-yl]-5,8,17,20,21,24-hexahydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,14-dioxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]Octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Nostophycin is found in Nostoc sp. 152. Based on a literature review very few articles have been published on 3-[(3R,6S,9S,18R,21S,22R,25S)-6-benzyl-3-[(2S)-butan-2-yl]-5,8,17,20,21,24-hexahydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,14-dioxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]Octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219382D          

 64 68  0  0  1  0            999 V2000
   12.1007   -0.3199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3331   -1.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331   -1.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1497   -2.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1007   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6546   -3.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4772   -4.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807   -4.3051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4641   -4.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475   -4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151   -5.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970   -3.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2735   -3.4221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8275   -2.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -1.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -2.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -1.1115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8275   -0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    0.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970    0.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6475    1.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641    2.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807    1.2571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0311    0.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6546    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2781    0.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3149    2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490    3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184    2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6859    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8842    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.6084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6269    1.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -3.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2469   -4.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -3.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438   -4.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -4.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -4.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1284   -3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4510   -4.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9438   -5.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1762   -6.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9780   -6.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6069   -7.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1578   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4350   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7817    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 22 37  1  1  0  0  0
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 49 54  1  0  0  0  0
 45 55  1  1  0  0  0
 13 56  1  1  0  0  0
  9 57  1  1  0  0  0
 57 58  1  0  0  0  0
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  2 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
  1 64  1  0  0  0  0
M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   -2.1556   -5.7908   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -5.1040   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219382D          

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  2 62  1  0  0  0  0
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 63 64  1  0  0  0  0
  1 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](O)[C@@H](C[C@H](O)CCCC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H64N8O10/c1-3-28(2)39-46(64)54-24-12-20-36(54)44(62)50-33(26-31(55)18-10-17-29-13-6-4-7-14-29)40(58)45(63)49-32(21-22-37(47)56)41(59)48-27-38(57)53-23-11-19-35(53)43(61)51-34(42(60)52-39)25-30-15-8-5-9-16-30/h4-9,13-16,28,31-36,39-40,55,58H,3,10-12,17-27H2,1-2H3,(H2,47,56)(H,48,59)(H,49,63)(H,50,62)(H,51,61)(H,52,60)/t28-,31+,32+,33+,34-,35-,36-,39+,40-/m0/s1

> <INCHI_KEY>
UQSINWJOXDSXPH-ZUMRKLBHSA-N

> <FORMULA>
C46H64N8O10

> <MOLECULAR_WEIGHT>
889.064

> <EXACT_MASS>
888.474540293

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
94.41220052463288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,6S,9S,18R,21S,22R,25S)-6-benzyl-3-[(2S)-butan-2-yl]-21-hydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0^{9,13}]octacosan-18-yl]propanamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
-0.6060155803333351

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.037342225569711

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.58279651873926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.709156838469517

> <JCHEM_POLAR_SURFACE_AREA>
269.66999999999996

> <JCHEM_REFRACTIVITY>
233.40569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,18R,21S,22R,25S)-6-benzyl-3-[(2S)-butan-2-yl]-21-hydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0^{9,13}]octacosan-18-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      22.588  -0.597   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      23.022  -2.075   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      23.022  -3.615   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      24.546  -3.834   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      22.588  -5.092   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      21.755  -6.388   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      20.591  -7.396   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.424  -8.692   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.191  -8.036   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      17.666  -8.255   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      16.142  -8.036   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.708  -9.514   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.741  -7.396   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.577  -6.388   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      12.745  -5.092   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.311  -3.615   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.787  -3.834   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.311  -2.075   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.745  -0.597   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.577   0.698   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.413   1.707   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.741   1.707   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      16.142   2.347   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.666   2.566   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.666   4.106   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.191   2.347   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      20.591   1.707   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      21.755   0.698   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.919   1.707   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.624   3.824   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.121   4.187   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.555   5.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.052   6.028   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.114   4.913   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.680   3.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.184   3.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.909   3.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.370   2.929   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.538   4.225   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.614   4.371   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.473   0.272   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.254  -0.668   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.771  -2.119   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.413  -7.396   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.958  -6.893   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.794  -7.901   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.339  -7.398   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.175  -8.406   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.720  -7.902   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.556  -8.911   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.101  -8.407   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.809  -6.895   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.973  -5.886   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.428  -6.390   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.667  -5.381   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.909  -8.692   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      19.624  -9.514   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.562 -10.628   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.996 -12.106   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      20.492 -12.469   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0      17.933 -13.221   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      24.561  -2.119   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      25.079  -0.668   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.859   0.272   0.000  0.00  0.00           C+0
CONECT    1    2   28   64                                                  
CONECT    2    1    3   62                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   57                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   56                                                  
CONECT   14   13   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   43                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27    1   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   22   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   19   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   18                                                       
CONECT   44   14   45                                                       
CONECT   45   44   46   55                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   45                                                            
CONECT   56   13                                                            
CONECT   57    9   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62    2   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63    1                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Value	Source
3-[(3R,6S,9S,18R,21S,22R,25S)-6-Benzyl-3-[(2S)-butan-2-yl]-5,8,17,20,21,24-hexahydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,14-dioxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0,]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidate	Generator

Chemical Formula

C₄₆H₆₄N₈O₁₀

Average Mass

889.0640 Da

Monoisotopic Mass

888.47454 Da

IUPAC Name

3-[(3R,6S,9S,18R,21S,22R,25S)-6-benzyl-3-[(2S)-butan-2-yl]-21-hydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0^{9,13}]octacosan-18-yl]propanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](O)[C@@H](C[C@H](O)CCCC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C46H64N8O10/c1-3-28(2)39-46(64)54-24-12-20-36(54)44(62)50-33(26-31(55)18-10-17-29-13-6-4-7-14-29)40(58)45(63)49-32(21-22-37(47)56)41(59)48-27-38(57)53-23-11-19-35(53)43(61)51-34(42(60)52-39)25-30-15-8-5-9-16-30/h4-9,13-16,28,31-36,39-40,55,58H,3,10-12,17-27H2,1-2H3,(H2,47,56)(H,48,59)(H,49,63)(H,50,62)(H,51,61)(H,52,60)/t28-,31+,32+,33+,34-,35-,36-,39+,40-/m0/s1

InChI Key

UQSINWJOXDSXPH-ZUMRKLBHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nostoc sp. 152	Bacteria	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	1.17	ALOGPS
logP	-0.61	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	233.41 m³·mol⁻¹	ChemAxon
Polarizability	94.41 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

10208292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21589569

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nostophycin (NP0072278)

MOL for NP0072278 (Nostophycin)

3D MOL for NP0072278 (Nostophycin)

3D SDF for NP0072278 (Nostophycin)

3D-SDF for NP0072278 (Nostophycin)

PDB for NP0072278 (Nostophycin)

3D PDB for NP0072278 (Nostophycin)

SMILES for NP0072278 (Nostophycin)

INCHI for NP0072278 (Nostophycin)

Structure for NP0072278 (Nostophycin)

3D Structure for NP0072278 (Nostophycin)