NP-MRD: Showing NP-Card for 6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione (NP0207828)

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Record Information

Version

2.0

Created at

2022-09-05 04:35:54 UTC

Updated at

2022-09-05 04:35:54 UTC

NP-MRD ID

NP0207828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione

Description

6-Benzyl-21-(butan-2-yl)-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-24-(2-methylpropyl)-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]Triaconta-4,7,10,19,22,25-hexaene-2,17-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione is found in Stellaria dichotoma. 6-Benzyl-21-(butan-2-yl)-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-24-(2-methylpropyl)-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]Triaconta-4,7,10,19,22,25-hexaene-2,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516072D          

 67 71  0  0  0  0            999 V2000
    5.4089   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    0.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -0.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506    0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142   -0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    1.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    0.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9948    2.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814    3.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198    2.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2304    3.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5575    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    4.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5919    5.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439    5.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0595    4.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    4.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8767    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6479    6.7139    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  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  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 21  1  0  0  0  0
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 62 64  1  0  0  0  0
 47 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END

     RDKit          3D

137141  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171516072D          

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M  END
> <DATABASE_ID>
NP0207828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)C(C)C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C49H70N8O10/c1-8-29(6)40-46(64)53-39(28(4)5)49(67)57-23-13-17-38(57)45(63)55-41(30(7)58)47(65)51-35(25-31-14-10-9-11-15-31)42(60)52-36(26-32-18-20-33(59)21-19-32)48(66)56-22-12-16-37(56)44(62)50-34(24-27(2)3)43(61)54-40/h9-11,14-15,18-21,27-30,34-41,58-59H,8,12-13,16-17,22-26H2,1-7H3,(H,50,62)(H,51,65)(H,52,60)(H,53,64)(H,54,61)(H,55,63)

> <INCHI_KEY>
DZLKWHWDMKRDEX-UHFFFAOYSA-N

> <FORMULA>
C49H70N8O10

> <MOLECULAR_WEIGHT>
931.145

> <EXACT_MASS>
930.521490486

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
98.39171056496573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-benzyl-21-(butan-2-yl)-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-24-(2-methylpropyl)-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triacontan-2,5,8,11,17,20,23,26-octone

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.1056009123333332

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.493604693747908

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498733502212627

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371195539051103

> <JCHEM_POLAR_SURFACE_AREA>
255.67999999999998

> <JCHEM_REFRACTIVITY>
247.20460000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-benzyl-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triacontan-2,5,8,11,17,20,23,26-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.097  -3.277   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.915  -1.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.149  -0.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.564  -1.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.968   0.704   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.201   1.625   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.411   0.672   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.190  -0.852   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.841   1.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.051   0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.830  -1.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.040  -2.187   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.400  -1.805   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.062   2.767   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      16.591   2.949   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.513   1.715   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.199   4.364   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.657   4.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.636   6.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.765   7.027   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      16.277   5.597   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      17.230   6.807   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.748   7.068   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.659   8.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.612   9.447   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.136   9.226   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.090  10.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.614  10.215   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.185   8.785   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      23.709   8.564   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.232   7.575   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.707   7.796   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      15.135   8.458   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      14.954   9.987   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.187  10.909   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.539  10.595   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.357  12.124   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.591  13.046   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.410  14.575   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.643  15.497   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.059  14.889   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.240  13.360   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.006  12.438   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      12.305   9.673   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      11.095  10.626   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.316  12.150   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.665  10.055   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       9.444   8.531   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       7.915   8.350   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.993   9.584   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.308   6.935   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.849   6.439   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.870   4.900   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.741   4.271   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       8.229   5.701   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       7.276   4.491   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.758   4.230   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.847   3.061   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       9.371   2.841   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       9.553   1.311   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.319   0.390   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.894   1.852   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.465   0.421   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.370   2.072   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.456  11.008   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       7.025  10.438   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       8.676  12.533   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   60                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   24   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   36   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   65                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   51   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   62                                                  
CONECT   59   58   60                                                       
CONECT   60   59    5   61                                                  
CONECT   61   60                                                            
CONECT   62   58   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   47   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₇₀N₈O₁₀

Average Mass

931.1450 Da

Monoisotopic Mass

930.52149 Da

IUPAC Name

6-benzyl-21-(butan-2-yl)-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-24-(2-methylpropyl)-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triacontan-2,5,8,11,17,20,23,26-octone

Traditional Name

6-benzyl-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triacontan-2,5,8,11,17,20,23,26-octone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)C(C)C)C(C)O

InChI Identifier

InChI=1S/C49H70N8O10/c1-8-29(6)40-46(64)53-39(28(4)5)49(67)57-23-13-17-38(57)45(63)55-41(30(7)58)47(65)51-35(25-31-14-10-9-11-15-31)42(60)52-36(26-32-18-20-33(59)21-19-32)48(66)56-22-12-16-37(56)44(62)50-34(24-27(2)3)43(61)54-40/h9-11,14-15,18-21,27-30,34-41,58-59H,8,12-13,16-17,22-26H2,1-7H3,(H,50,62)(H,51,65)(H,52,60)(H,53,64)(H,54,61)(H,55,63)

InChI Key

DZLKWHWDMKRDEX-UHFFFAOYSA-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
Stellaria dichotoma	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha 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
Secondary alcohol
Azacycle
Polyol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Alcohol
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
logP	2.47	ALOGPS
logP	2.11	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	247.2 m³·mol⁻¹	ChemAxon
Polarizability	98.39 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione (NP0207828)

MOL for NP0207828 (6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D MOL for NP0207828 (6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D SDF for NP0207828 (6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D-SDF for NP0207828 (6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

PDB for NP0207828 (6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D PDB for NP0207828 (6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

SMILES for NP0207828 (6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

INCHI for NP0207828 (6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

Structure for NP0207828 (6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D Structure for NP0207828 (6-benzyl-5,8,11,20,23,26-hexahydroxy-9-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-18-isopropyl-24-(2-methylpropyl)-21-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)