NP-MRD: Showing NP-Card for 3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide (NP0208409)

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Record Information

Version

1.0

Created at

2022-09-05 05:24:31 UTC

Updated at

2022-09-05 05:24:31 UTC

NP-MRD ID

NP0208409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide

Description

Quinaldopeptin belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide is found in Streptomyces luteosporeus. Quinaldopeptin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509362D          

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M  END

     RDKit          3D

168176  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171509362D          

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M  END
> <DATABASE_ID>
NP0208409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1NC(=O)C2CCCCN2C(=O)CN(C)C(=O)CNC(=O)C2CCCCN2C(=O)C(NC(=O)C2=C(O)C=C3C=CC=CC3=N2)C(C)NC(=O)C2CCCCN2C(=O)CN(C)C(=O)CNC(=O)C2CCCCN2C(=O)C1NC(=O)C1=C(O)C=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C62H78N14O14/c1-35-51(69-59(87)53-45(77)29-37-17-5-7-19-39(37)67-53)61(89)75-27-15-11-21-41(75)55(83)63-31-47(79)72(4)34-50(82)74-26-14-10-24-44(74)58(86)66-36(2)52(70-60(88)54-46(78)30-38-18-6-8-20-40(38)68-54)62(90)76-28-16-12-22-42(76)56(84)64-32-48(80)71(3)33-49(81)73-25-13-9-23-43(73)57(85)65-35/h5-8,17-20,29-30,35-36,41-44,51-52,77-78H,9-16,21-28,31-34H2,1-4H3,(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,69,87)(H,70,88)

> <INCHI_KEY>
KIPSHYPQCJYONU-UHFFFAOYSA-N

> <FORMULA>
C62H78N14O14

> <MOLECULAR_WEIGHT>
1243.39

> <EXACT_MASS>
1242.582193248

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
126.06536216024318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-N-[27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetracontan-3-yl]quinoline-2-carboxamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
-0.6724699166666671

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.329560885695948

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7275410629524535

> <JCHEM_PKA_STRONGEST_BASIC>
-5.76949209896511

> <JCHEM_POLAR_SURFACE_AREA>
362.69999999999993

> <JCHEM_REFRACTIVITY>
320.48120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-[27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetracontan-3-yl]quinoline-2-carboxamide

> <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                                  
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HETATM    2  C   UNK     0      -9.192  -7.241   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.842  -8.740   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -8.792 -10.279   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.255 -10.380   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.042 -11.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.523 -11.548   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.546 -12.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.088 -14.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.608 -14.431   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -9.585 -13.240   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -10.398 -14.548   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.176 -15.485   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -11.451 -15.672   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -12.703 -16.569   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0     -11.933 -17.903   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.105 -17.205   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -13.610 -18.663   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -15.605 -17.554   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0     -17.144 -17.605   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -18.664 -17.354   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -19.062 -18.841   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -20.105 -16.811   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.155 -18.350   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -21.514 -19.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -22.821 -18.263   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.771 -16.724   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -21.413 -15.998   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -22.537 -14.945   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -23.695 -15.961   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -23.434 -13.694   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0     -24.767 -14.464   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -26.101 -13.694   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -26.101 -12.154   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -27.435 -14.464   0.000  0.00  0.00           C+0
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HETATM   37  C   UNK     0     -30.102 -14.464   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -31.436 -13.694   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -32.770 -14.464   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -32.770 -16.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -31.436 -16.774   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -30.102 -16.004   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -28.768 -16.774   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -27.435 -16.004   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -26.101 -16.774   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -24.069 -12.291   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -25.528 -12.786   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0     -24.419 -10.791   0.000  0.00  0.00           N+0
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HETATM   51  C   UNK     0     -24.219  -7.732   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -25.738  -7.983   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -26.715  -6.793   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -26.173  -5.352   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -24.653  -5.101   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0     -23.676  -6.291   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0     -22.863  -4.983   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -24.085  -4.046   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -21.810  -3.859   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0     -20.558  -2.962   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0     -21.328  -1.629   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -19.156  -2.327   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -19.651  -0.869   0.000  0.00  0.00           O+0
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HETATM   70  C   UNK     0     -11.747  -0.455   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -10.440  -1.268   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -10.490  -2.807   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0     -11.848  -3.533   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0     -10.724  -4.586   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -9.566  -3.571   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -9.827  -5.838   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      -8.494  -5.068   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      -7.160  -5.838   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -7.160  -7.378   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -5.826  -5.068   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0      -4.492  -5.838   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0      -3.159  -5.068   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -1.825  -5.838   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -0.491  -5.068   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -0.491  -3.528   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -1.825  -2.758   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -3.159  -3.528   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -4.492  -2.758   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -5.826  -3.528   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      -7.160  -2.758   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   76                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   35   45                                                  
CONECT   45   44                                                            
CONECT   46   31   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   68   74                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74    2   77                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   89                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   82   88                                                  
CONECT   88   87   89                                                       
CONECT   89   88   80   90                                                  
CONECT   90   89                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₇₈N₁₄O₁₄

Average Mass

1243.3900 Da

Monoisotopic Mass

1242.58219 Da

IUPAC Name

3-hydroxy-N-[27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetracontan-3-yl]quinoline-2-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1NC(=O)C2CCCCN2C(=O)CN(C)C(=O)CNC(=O)C2CCCCN2C(=O)C(NC(=O)C2=C(O)C=C3C=CC=CC3=N2)C(C)NC(=O)C2CCCCN2C(=O)CN(C)C(=O)CNC(=O)C2CCCCN2C(=O)C1NC(=O)C1=C(O)C=C2C=CC=CC2=N1

InChI Identifier

InChI=1S/C62H78N14O14/c1-35-51(69-59(87)53-45(77)29-37-17-5-7-19-39(37)67-53)61(89)75-27-15-11-21-41(75)55(83)63-31-47(79)72(4)34-50(82)74-26-14-10-24-44(74)58(86)66-36(2)52(70-60(88)54-46(78)30-38-18-6-8-20-40(38)68-54)62(90)76-28-16-12-22-42(76)56(84)64-32-48(80)71(3)33-49(81)73-25-13-9-23-43(73)57(85)65-35/h5-8,17-20,29-30,35-36,41-44,51-52,77-78H,9-16,21-28,31-34H2,1-4H3,(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,69,87)(H,70,88)

InChI Key

KIPSHYPQCJYONU-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
Streptomyces luteosporeus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
Coumaric acid ester
Coumaric acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.5	ALOGPS
logP	-0.67	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.73	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	362.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	320.48 m³·mol⁻¹	ChemAxon
Polarizability	126.07 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

495025

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide (NP0208409)

MOL for NP0208409 (3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide)

3D MOL for NP0208409 (3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide)

3D SDF for NP0208409 (3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide)

3D-SDF for NP0208409 (3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide)

PDB for NP0208409 (3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide)

3D PDB for NP0208409 (3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide)

SMILES for NP0208409 (3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide)

INCHI for NP0208409 (3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide)

Structure for NP0208409 (3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide)

3D Structure for NP0208409 (3-hydroxy-n-[6,19,30,43-tetrahydroxy-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,13,16,26,37,40-hexaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0⁷,¹².0²⁰,²⁵.0³¹,³⁶]octatetraconta-5,18,29,42-tetraen-3-yl]quinoline-2-carboxamide)