NP-MRD: Showing NP-Card for (1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione (NP0240429)

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Record Information

Version

2.0

Created at

2022-09-07 00:14:53 UTC

Updated at

2022-09-07 00:14:53 UTC

NP-MRD ID

NP0240429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione

Description

Pseudostellarin E 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. (1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione is found in Pseudostellaria heterophylla. Based on a literature review very few articles have been published on Pseudostellarin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202142D          

 63 67  0  0  1  0            999 V2000
    7.8300   -2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797   -1.8323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9046   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796   -1.1108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1044   -0.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747   -0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0038   -1.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5157   -0.1799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2860   -0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9271    0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4152   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866    0.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.7135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8453    2.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7914    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012    2.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1260    2.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8017    3.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9011    3.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7719    4.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130    5.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017    4.8081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8725    5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5136    6.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2838    5.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606    4.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8952    5.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9573    3.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005    3.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    4.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6406    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509    2.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4299   -1.8038    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  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 61 62  2  0  0  0  0
  5 62  1  0  0  0  0
 62 63  1  4  0  0  0
M  END

     RDKit          3D

130134  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072202142D          

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M  END
> <DATABASE_ID>
NP0240429

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H67N9O9/c1-7-28(6)38-44(62)49-31(23-29-14-9-8-10-15-29)40(58)47-25-36(56)53-20-13-18-34(53)45(63)54-21-12-17-33(54)41(59)48-30(22-26(2)3)39(57)46-24-35(55)52-19-11-16-32(52)42(60)50-37(27(4)5)43(61)51-38/h8-10,14-15,26-28,30-34,37-38H,7,11-13,16-25H2,1-6H3,(H,46,57)(H,47,58)(H,48,59)(H,49,62)(H,50,60)(H,51,61)/t28-,30-,31-,32-,33-,34-,37-,38-/m0/s1

> <INCHI_KEY>
VDBGJJJPTIZFHD-NRZGWQFVSA-N

> <FORMULA>
C45H67N9O9

> <MOLECULAR_WEIGHT>
878.085

> <EXACT_MASS>
877.506174773

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.47597739288892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7S,10S,19S,22S,25S,28S)-28-benzyl-25-[(2S)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-10-(2-methylpropyl)-22-(propan-2-yl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0^{3,7}.0^{15,19}]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione

> <JCHEM_LOGP>
4.8994176660000015

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6204572302227787

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1946257340318294

> <JCHEM_PKA_STRONGEST_BASIC>
1.7172131829133912

> <JCHEM_POLAR_SURFACE_AREA>
256.46999999999997

> <JCHEM_REFRACTIVITY>
233.77109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S,10S,19S,22S,25S,28S)-28-benzyl-25-[(2S)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0^{3,7}.0^{15,19}]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione

> <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      14.616  -4.714   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.156  -4.741   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.949  -3.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.489  -3.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.202  -2.074   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      16.995  -0.753   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      18.433  -1.305   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.674  -2.826   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.629  -0.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.067  -0.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.264   0.082   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.308  -2.408   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.388   1.185   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      20.844   1.687   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.007   0.677   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.138   3.199   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.458   3.992   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.111   5.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.144   5.672   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      19.976   4.209   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      20.769   5.529   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.030   6.412   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.022   6.876   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      18.482   6.902   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      18.241   8.423   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.438   9.393   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.803   8.975   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.562  10.496   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.759  11.465   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.518  12.986   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.196  10.914   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      15.606   8.006   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      14.444   9.016   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.738  10.528   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.988   8.514   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.641   9.261   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.515   8.210   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.120   6.381   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      12.694   7.003   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      11.155   7.029   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.759   7.680   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.362   5.709   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.850   5.415   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.662   3.886   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.491   3.190   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      11.108   4.362   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       9.912   3.393   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.424   2.994   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.153   1.872   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      11.591   1.320   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      11.297  -0.191   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.841  -0.693   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.459  -1.202   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.166  -2.713   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.710  -3.215   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.416  -4.727   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.960  -5.228   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.798  -4.218   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.091  -2.706   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.547  -2.205   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      13.915  -0.700   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      14.662  -2.047   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.869  -3.367   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   62                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   53   62                                                       
CONECT   62   61    5   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₇N₉O₉

Average Mass

878.0850 Da

Monoisotopic Mass

877.50617 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](N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C1O)C(C)C

InChI Identifier

InChI=1S/C45H67N9O9/c1-7-28(6)38-44(62)49-31(23-29-14-9-8-10-15-29)40(58)47-25-36(56)53-20-13-18-34(53)45(63)54-21-12-17-33(54)41(59)48-30(22-26(2)3)39(57)46-24-35(55)52-19-11-16-32(52)42(60)50-37(27(4)5)43(61)51-38/h8-10,14-15,26-28,30-34,37-38H,7,11-13,16-25H2,1-6H3,(H,46,57)(H,47,58)(H,48,59)(H,49,62)(H,50,60)(H,51,61)/t28-,30-,31-,32-,33-,34-,37-,38-/m0/s1

InChI Key

VDBGJJJPTIZFHD-NRZGWQFVSA-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
Pseudostellaria heterophylla	LOTUS Database	35616633

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
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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

C00028878

Chemspider ID

8209178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10033610

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione (NP0240429)

MOL for NP0240429 ((1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione)

3D MOL for NP0240429 ((1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione)

3D SDF for NP0240429 ((1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione)

3D-SDF for NP0240429 ((1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione)

PDB for NP0240429 ((1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione)

3D PDB for NP0240429 ((1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione)

SMILES for NP0240429 ((1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione)

INCHI for NP0240429 ((1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione)

Structure for NP0240429 ((1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione)

3D Structure for NP0240429 ((1s,7s,10s,19s,22s,25s,28s)-28-benzyl-25-[(2s)-butan-2-yl]-8,11,20,23,26,29-hexahydroxy-22-isopropyl-10-(2-methylpropyl)-3,9,12,15,21,24,27,30,33-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁵,¹⁹]hexatriaconta-8,11,20,23,26,29-hexaene-2,14,32-trione)