NP-MRD: Showing NP-Card for (13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0242480)

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Record Information

Version

2.0

Created at

2022-09-07 02:48:18 UTC

Updated at

2022-09-07 02:48:18 UTC

NP-MRD ID

NP0242480

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

Description

(13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on (13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204482D          

 48 50  0  0  0  0            999 V2000
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
M  END


  Mrv1652309072204482D          

 48 50  0  0  0  0            999 V2000
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 Cl  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242480

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C(O)C(C)C1C\C=C\C(O)=NC(CC2=CC=C(OC)C(Cl)=C2)C(O)=NCC(C)C(=O)OC(CC(C)C)C(=O)O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H47ClN2O9/c1-21(2)17-30-36(44)47-28(23(4)32(41)33(46-6)25-11-8-7-9-12-25)13-10-14-31(40)39-27(34(42)38-20-22(3)35(43)48-30)19-24-15-16-29(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-28,30,32-33,41H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,40)/b14-10+

> <INCHI_KEY>
DALYSCNHWIQSMV-GXDHUFHOSA-N

> <FORMULA>
C36H47ClN2O9

> <MOLECULAR_WEIGHT>
687.23

> <EXACT_MASS>
686.2970088

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.01221956046695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

> <JCHEM_LOGP>
3.2916036614523785

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.362411239169824

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.7982248811195065

> <JCHEM_PKA_STRONGEST_BASIC>
14.52404444669267

> <JCHEM_POLAR_SURFACE_AREA>
156.47

> <JCHEM_REFRACTIVITY>
181.56960000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.668  11.550   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   48 Cl   UNK     0       8.002  16.940   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   15   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    8   45                                                  
CONECT   45   44                                                            
CONECT   46    6   47                                                       
CONECT   47   46    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₇ClN₂O₉

Average Mass

687.2300 Da

Monoisotopic Mass

686.29701 Da

IUPAC Name

(13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

Traditional Name

(13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

CAS Registry Number

Not Available

SMILES

COC(C(O)C(C)C1C\C=C\C(O)=NC(CC2=CC=C(OC)C(Cl)=C2)C(O)=NCC(C)C(=O)OC(CC(C)C)C(=O)O1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H47ClN2O9/c1-21(2)17-30-36(44)47-28(23(4)32(41)33(46-6)25-11-8-7-9-12-25)13-10-14-31(40)39-27(34(42)38-20-22(3)35(43)48-30)19-24-15-16-29(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-28,30,32-33,41H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,40)/b14-10+

InChI Key

DALYSCNHWIQSMV-GXDHUFHOSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolide
Benzylether
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Halobenzene
Chlorobenzene
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Cyclic carboximidic acid
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
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	3.29	ChemAxon
pKa (Strongest Acidic)	-7.8	ChemAxon
pKa (Strongest Basic)	14.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.47 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	181.57 m³·mol⁻¹	ChemAxon
Polarizability	74.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

155802024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0242480)

MOL for NP0242480 ((13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D MOL for NP0242480 ((13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D SDF for NP0242480 ((13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D-SDF for NP0242480 ((13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

PDB for NP0242480 ((13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D PDB for NP0242480 ((13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

SMILES for NP0242480 ((13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

INCHI for NP0242480 ((13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

Structure for NP0242480 ((13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D Structure for NP0242480 ((13e)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)