NP-MRD: Showing NP-Card for [(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid (NP0241413)

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Record Information

Version

1.0

Created at

2022-09-07 01:29:12 UTC

Updated at

2022-09-07 01:29:12 UTC

NP-MRD ID

NP0241413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid

Description

2-[(3S,6S,12S,15S,21S,24S,27S,30S)-3,12-dibenzyl-27-[(2S)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]Tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic 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. [(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid is found in Sagina japonica. Based on a literature review very few articles have been published on 2-[(3S,6S,12S,15S,21S,24S,27S,30S)-3,12-dibenzyl-27-[(2S)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]Tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203292D          

 71 77  0  0  1  0            999 V2000
   10.6161   -2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8794   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688   -0.8104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6004    0.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4211    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039   -0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7591    0.8403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5445    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762    1.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7974    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0512   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5660   -1.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  3  1  1  0  0  0
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  5 70  1  0  0  0  0
 70 71  1  4  0  0  0
M  END

     RDKit          3D

135141  0  0  0  0  0  0  0  0999 V2000
    4.6459    3.4820   -2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    2.2580   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    2.7319   -0.4446 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9727    3.6113    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206    1.5121    0.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8867    1.7113    1.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    2.3542    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    2.0872    3.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    3.4587    1.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6858    4.8182    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    4.7999    3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9352    7.4931   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0385    6.7046    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    5.4259    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.8166   -1.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.7367   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -0.0442   -1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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> <DATABASE_ID>
NP0241413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H64N8O11/c1-3-31(2)44-49(68)53-36(27-34-20-22-35(61)23-21-34)45(64)54-39(30-43(62)63)52(71)59-25-11-18-41(59)47(66)55-37(28-32-13-6-4-7-14-32)50(69)58-24-10-17-40(58)46(65)56-38(29-33-15-8-5-9-16-33)51(70)60-26-12-19-42(60)48(67)57-44/h4-9,13-16,20-23,31,36-42,44,61H,3,10-12,17-19,24-30H2,1-2H3,(H,53,68)(H,54,64)(H,55,66)(H,56,65)(H,57,67)(H,62,63)/t31-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1

> <INCHI_KEY>
FIXWXXJYESHAJF-JWKPTNMHSA-N

> <FORMULA>
C52H64N8O11

> <MOLECULAR_WEIGHT>
977.129

> <EXACT_MASS>
976.469454913

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
100.86916521346126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,12S,15S,21S,24S,27S,30S)-3,12-dibenzyl-27-[(2S)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0^{6,10}.0^{15,19}]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid

> <JCHEM_LOGP>
5.979531146999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6253607524532474

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.153971011647501

> <JCHEM_PKA_STRONGEST_BASIC>
1.2366796171824936

> <JCHEM_POLAR_SURFACE_AREA>
281.41

> <JCHEM_REFRACTIVITY>
259.5249

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,12S,15S,21S,24S,27S,30S)-3,12-dibenzyl-27-[(2S)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0^{6,10}.0^{15,19}]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid

> <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  C   UNK     0      19.817  -4.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.623  -4.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.869  -2.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.308  -1.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.675  -1.513   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.921   0.007   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.453   0.164   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.354  -1.085   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.084   1.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.550   2.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.555   3.580   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.859   4.671   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.182   2.817   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      20.155   4.011   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.677   4.247   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.608   5.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.581   6.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.101   6.398   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.074   7.592   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.594   7.346   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.142   5.907   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.169   4.713   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.648   4.959   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      18.088   5.696   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      17.931   7.228   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.180   8.129   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.527   7.859   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.055   9.325   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.515   9.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.424   7.635   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      15.278   6.958   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      14.084   7.931   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.848   9.452   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.645   7.383   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.451   8.356   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.697   9.876   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.503  10.849   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.749  12.370   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.188  12.917   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.382  11.944   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.136  10.424   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      12.399   5.863   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      10.867   5.707   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.966   6.956   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.236   4.302   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.770   3.831   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.765   2.291   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.460   1.200   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      11.137   3.053   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      10.164   1.859   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.643   1.623   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.712   0.420   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.739  -0.774   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.219  -0.528   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.246  -1.722   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.671   0.911   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      12.232   0.174   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      12.388  -1.358   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.139  -2.259   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      13.793  -1.989   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.949  -3.521   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.701  -4.422   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.857  -5.954   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.608  -6.855   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.203  -6.224   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       8.954  -7.126   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      10.047  -4.692   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.296  -3.791   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      15.042  -1.087   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      16.236  -2.060   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      15.990  -3.580   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   70                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   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   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   69                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   68                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   62                                                       
CONECT   69   60   70                                                       
CONECT   70   69    5   71                                                  
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

View in JSmol

Synonyms

Value	Source
2-[(3S,6S,12S,15S,21S,24S,27S,30S)-3,12-Dibenzyl-27-[(2S)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0,.0,]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetate	Generator

Chemical Formula

C₅₂H₆₄N₈O₁₁

Average Mass

977.1290 Da

Monoisotopic Mass

976.46945 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C1O

InChI Identifier

InChI=1S/C52H64N8O11/c1-3-31(2)44-49(68)53-36(27-34-20-22-35(61)23-21-34)45(64)54-39(30-43(62)63)52(71)59-25-11-18-41(59)47(66)55-37(28-32-13-6-4-7-14-32)50(69)58-24-10-17-40(58)46(65)56-38(29-33-15-8-5-9-16-33)51(70)60-26-12-19-42(60)48(67)57-44/h4-9,13-16,20-23,31,36-42,44,61H,3,10-12,17-19,24-30H2,1-2H3,(H,53,68)(H,54,64)(H,55,66)(H,56,65)(H,57,67)(H,62,63)/t31-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1

InChI Key

FIXWXXJYESHAJF-JWKPTNMHSA-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

Species Name	Source	Reference
Sagina japonica	LOTUS Database	35616633

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-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
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

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

163049660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid (NP0241413)

MOL for NP0241413 ([(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid)

3D MOL for NP0241413 ([(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid)

3D SDF for NP0241413 ([(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid)

3D-SDF for NP0241413 ([(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid)

PDB for NP0241413 ([(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid)

3D PDB for NP0241413 ([(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid)

SMILES for NP0241413 ([(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid)

INCHI for NP0241413 ([(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid)

Structure for NP0241413 ([(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid)

3D Structure for NP0241413 ([(3s,6s,12s,15s,21s,24s,27s,30s)-3,12-dibenzyl-27-[(2s)-butan-2-yl]-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid)