NP-MRD: Showing NP-Card for (3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione (NP0198610)

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Record Information

Version

2.0

Created at

2022-09-04 17:05:43 UTC

Updated at

2022-09-04 17:05:43 UTC

NP-MRD ID

NP0198610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione

Description

Agardhipeptin B 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. (3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione is found in Planktothrix agardhii. Based on a literature review very few articles have been published on Agardhipeptin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219052D          

 76 84  0  0  1  0            999 V2000
    0.0465    2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

145153  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042219052D          

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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  4  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  4  0  0  0
 54 56  1  0  0  0  0
 56 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 58 66  1  0  0  0  0
 61 66  1  0  0  0  0
 56 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  4  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 70 74  1  1  0  0  0
 74 75  1  0  0  0  0
  5 75  1  0  0  0  0
 75 76  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0198610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H]1N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@@H](N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H]2CCCN2C(=O)[C@H](C)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@@H]2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C57H69N11O8/c1-31(2)24-46-57(76)68-23-13-21-48(68)54(73)62-43(25-34-28-58-40-17-9-6-14-37(34)40)50(69)61-33(5)56(75)67-22-12-20-47(67)53(72)63-45(27-36-30-60-42-19-11-8-16-39(36)42)52(71)66-49(32(3)4)55(74)64-44(51(70)65-46)26-35-29-59-41-18-10-7-15-38(35)41/h6-11,14-19,28-33,43-49,58-60H,12-13,20-27H2,1-5H3,(H,61,69)(H,62,73)(H,63,72)(H,64,74)(H,65,70)(H,66,71)/t33-,43-,44-,45-,46+,47+,48-,49-/m0/s1

> <INCHI_KEY>
GFHJBYMOXXILNJ-UXUZVHTOSA-N

> <FORMULA>
C57H69N11O8

> <MOLECULAR_WEIGHT>
1036.248

> <EXACT_MASS>
1035.533058226

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
111.18623743782143

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15R,18S,21S,24S,27R)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris[(1H-indol-3-yl)methyl]-3-methyl-15-(2-methylpropyl)-21-(propan-2-yl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triaconta-4,7,16,19,22,25-hexaene-2,14-dione

> <JCHEM_LOGP>
8.577674398333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6671721559883483

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2275073954744795

> <JCHEM_PKA_STRONGEST_BASIC>
1.7424442841897345

> <JCHEM_POLAR_SURFACE_AREA>
283.5299999999999

> <JCHEM_REFRACTIVITY>
286.6733

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15R,18S,21S,24S,27R)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1H-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triaconta-4,7,16,19,22,25-hexaene-2,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.087   4.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.056   2.999   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.292   2.256   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.374   2.203   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.723   2.946   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.041   2.150   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.613   0.671   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.118   0.302   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.680  -0.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.252  -1.919   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.757  -2.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.580  -1.295   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.272  -2.108   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.641  -3.603   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.223  -4.878   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.448  -6.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.984  -6.375   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.848  -5.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.177  -3.715   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.175  -0.071   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.919  -1.420   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.122  -2.738   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.458  -1.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.202  -2.799   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.742  -2.829   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.405  -4.117   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.255  -0.132   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.734  -0.560   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.103  -2.055   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.844   0.507   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.324   0.079   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.693  -1.416   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.700  -2.594   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      13.513  -3.901   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      15.008  -3.532   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.283  -4.397   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.668  -3.725   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.780  -2.189   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.505  -1.325   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.119  -1.997   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      11.476   2.002   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      12.824   2.746   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.142   1.949   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.855   4.285   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.019   5.293   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.421   6.712   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.451   6.590   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      11.537   5.082   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      11.965   6.561   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.273   7.374   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.898   7.671   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.326   9.151   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       9.402   7.302   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       8.659   8.651   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.455   9.969   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.119   8.682   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.376  10.030   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.172  11.348   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.707  11.479   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       9.057  12.979   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       7.739  13.775   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.449  15.287   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.994  15.792   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.829  14.785   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.119  13.272   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.574  12.767   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       6.323   7.363   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       4.844   7.791   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       4.475   9.287   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       3.733   6.724   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.197   6.835   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.617   5.409   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.781   3.763   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0       4.102   5.229   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0       2.754   4.486   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       1.254   4.836   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   75                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   14                                                  
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   32   35                                                  
CONECT   41   30   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   44   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   67                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   66                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   58   61                                                  
CONECT   67   56   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   74                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   70   75                                                  
CONECT   75   74    5   76                                                  
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₆₉N₁₁O₈

Average Mass

1036.2480 Da

Monoisotopic Mass

1035.53306 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@@H](N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H]2CCCN2C(=O)[C@H](C)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@@H]2CCCN2C1=O)C(C)C

InChI Identifier

InChI=1S/C57H69N11O8/c1-31(2)24-46-57(76)68-23-13-21-48(68)54(73)62-43(25-34-28-58-40-17-9-6-14-37(34)40)50(69)61-33(5)56(75)67-22-12-20-47(67)53(72)63-45(27-36-30-60-42-19-11-8-16-39(36)42)52(71)66-49(32(3)4)55(74)64-44(51(70)65-46)26-35-29-59-41-18-10-7-15-38(35)41/h6-11,14-19,28-33,43-49,58-60H,12-13,20-27H2,1-5H3,(H,61,69)(H,62,73)(H,63,72)(H,64,74)(H,65,70)(H,66,71)/t33-,43-,44-,45-,46+,47+,48-,49-/m0/s1

InChI Key

GFHJBYMOXXILNJ-UXUZVHTOSA-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
Planktothrix agardhii	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
3-alkylindole
Indole
Indole or derivatives
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

78436448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

139583587

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,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione (NP0198610)

MOL for NP0198610 ((3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

3D MOL for NP0198610 ((3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

3D SDF for NP0198610 ((3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

3D-SDF for NP0198610 ((3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

PDB for NP0198610 ((3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

3D PDB for NP0198610 ((3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

SMILES for NP0198610 ((3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

INCHI for NP0198610 ((3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

Structure for NP0198610 ((3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

3D Structure for NP0198610 ((3s,6s,9s,15r,18s,21s,24s,27r)-5,8,17,20,23,26-hexahydroxy-6,18,24-tris(1h-indol-3-ylmethyl)-21-isopropyl-3-methyl-15-(2-methylpropyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)