NP-MRD: Showing NP-Card for 5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione (NP0186255)

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Record Information

Version

2.0

Created at

2022-09-04 02:02:20 UTC

Updated at

2022-09-04 02:02:20 UTC

NP-MRD ID

NP0186255

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione

Description

3,18-Bis(butan-2-yl)-5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-9-methyl-6,21-bis(propan-2-yl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]Tritriaconta-4,7,10,19,22,25,28-heptaene-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. 5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione is found in Stellaria dichotoma. 3,18-Bis(butan-2-yl)-5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-9-methyl-6,21-bis(propan-2-yl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]Tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171505562D          

 73 77  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  9 71  1  0  0  0  0
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M  END

     RDKit          3D

150154  0  0  0  0  0  0  0  0999 V2000
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  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  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 57 61  1  0  0  0  0
 61 62  1  0  0  0  0
  5 62  1  0  0  0  0
 62 63  2  0  0  0  0
 48 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 44 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
  9 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C1=O)C(C)C)C(C)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C53H77N9O11/c1-10-30(7)43-52(72)61-24-12-14-39(61)48(68)54-32(9)45(65)57-41(28(3)4)50(70)59-44(31(8)11-2)53(73)62-25-13-15-40(62)49(69)56-37(26-33-16-20-35(63)21-17-33)46(66)55-38(27-34-18-22-36(64)23-19-34)47(67)58-42(29(5)6)51(71)60-43/h16-23,28-32,37-44,63-64H,10-15,24-27H2,1-9H3,(H,54,68)(H,55,66)(H,56,69)(H,57,65)(H,58,67)(H,59,70)(H,60,71)

> <INCHI_KEY>
AXYWUYLSRAOXQF-UHFFFAOYSA-N

> <FORMULA>
C53H77N9O11

> <MOLECULAR_WEIGHT>
1016.251

> <EXACT_MASS>
1015.574254335

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
107.30158134246716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,18-bis(butan-2-yl)-24,27-bis[(4-hydroxyphenyl)methyl]-9-methyl-6,21-bis(propan-2-yl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriacontane-2,5,8,11,17,20,23,26,29-nonone

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.8613004866666647

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.799632174212782

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20064297642449

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9583315867592015

> <JCHEM_POLAR_SURFACE_AREA>
284.78

> <JCHEM_REFRACTIVITY>
269.43900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriacontane-2,5,8,11,17,20,23,26,29-nonone

> <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      -0.995   1.763   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.207   2.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.642   2.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.875   0.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.844   3.129   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.279   2.570   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.977   1.059   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.518   0.566   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.133   0.043   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.592   0.536   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.331  -0.815   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.531  -2.130   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.871  -0.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.610  -2.201   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.810  -3.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.549  -4.867   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.749  -6.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.210  -6.148   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.409  -7.464   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.470  -4.797   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.271  -3.481   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.671   0.466   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      11.106  -0.094   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.339  -1.616   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.308   0.869   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.743   0.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.975  -1.213   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.410  -1.772   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.643  -3.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.441  -4.257   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.674  -5.780   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.006  -3.698   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.773  -2.175   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.075   2.391   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      13.534   2.885   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.691   1.868   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.836   4.395   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.160   5.181   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.822   6.683   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.854   6.798   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      12.679   5.412   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      13.480   6.727   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.746   7.604   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.740   8.078   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      11.201   8.113   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      10.968   9.636   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.170  10.598   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.533  10.195   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       8.331   9.233   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       7.174  10.249   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.476  11.759   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.716   9.756   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.559  10.772   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       5.414   8.246   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       3.874   8.281   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.135   9.632   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.074   6.965   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.560   6.679   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.365   5.152   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.785   4.059   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       3.813   5.614   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       2.611   4.651   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.121   4.261   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       9.300  11.718   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.866  12.277   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.502  12.680   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.540   9.394   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.801  10.745   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.080   9.359   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.880  10.675   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.831  -1.467   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.988  -2.484   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       3.373  -1.961   0.000  0.00  0.00           C+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   71                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   13   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   25   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   67                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   64                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   61                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   57   62                                                  
CONECT   62   61    5   63                                                  
CONECT   63   62                                                            
CONECT   64   48   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   44   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69                                                            
CONECT   71    9   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₇₇N₉O₁₁

Average Mass

1016.2510 Da

Monoisotopic Mass

1015.57425 Da

IUPAC Name

3,18-bis(butan-2-yl)-24,27-bis[(4-hydroxyphenyl)methyl]-9-methyl-6,21-bis(propan-2-yl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriacontane-2,5,8,11,17,20,23,26,29-nonone

Traditional Name

24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriacontane-2,5,8,11,17,20,23,26,29-nonone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C1=O)C(C)C)C(C)CC)C(C)C

InChI Identifier

InChI=1S/C53H77N9O11/c1-10-30(7)43-52(72)61-24-12-14-39(61)48(68)54-32(9)45(65)57-41(28(3)4)50(70)59-44(31(8)11-2)53(73)62-25-13-15-40(62)49(69)56-37(26-33-16-20-35(63)21-17-33)46(66)55-38(27-34-18-22-36(64)23-19-34)47(67)58-42(29(5)6)51(71)60-43/h16-23,28-32,37-44,63-64H,10-15,24-27H2,1-9H3,(H,54,68)(H,55,66)(H,56,69)(H,57,65)(H,58,67)(H,59,70)(H,60,71)

InChI Key

AXYWUYLSRAOXQF-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
Organoheterocyclic compound
Azacycle
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
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	2.84	ALOGPS
logP	2.86	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	284.78 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	269.44 m³·mol⁻¹	ChemAxon
Polarizability	107.3 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

73040025

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione (NP0186255)

MOL for NP0186255 (5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione)

3D MOL for NP0186255 (5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione)

3D SDF for NP0186255 (5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione)

3D-SDF for NP0186255 (5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione)

PDB for NP0186255 (5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione)

3D PDB for NP0186255 (5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione)

SMILES for NP0186255 (5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione)

INCHI for NP0186255 (5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione)

Structure for NP0186255 (5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione)

3D Structure for NP0186255 (5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-3,18-bis(sec-butyl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione)