NP-MRD: Showing NP-Card for (2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid (NP0246927)

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Record Information

Version

2.0

Created at

2022-09-07 08:33:15 UTC

Updated at

2022-09-07 08:33:15 UTC

NP-MRD ID

NP0246927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid

Description

Oscillaginin A 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. (2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid is found in Planktothrix agardhii. Based on a literature review very few articles have been published on oscillaginin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210332D          

 42 42  0  0  1  0            999 V2000
    4.2868   -4.1250    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
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   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  6  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072210332D          

 42 42  0  0  1  0            999 V2000
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  2  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
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](N(C)C(=O)[C@H](CO)N=C(O)[C@@H](O)[C@H](N)CCCCCCCCl)C(O)=N[C@@H](CCC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H47ClN4O8/c1-18(2)24(26(38)32-22(29(41)42)15-12-19-10-13-20(36)14-11-19)34(3)28(40)23(17-35)33-27(39)25(37)21(31)9-7-5-4-6-8-16-30/h10-11,13-14,18,21-25,35-37H,4-9,12,15-17,31H2,1-3H3,(H,32,38)(H,33,39)(H,41,42)/t21-,22+,23+,24+,25+/m1/s1

> <INCHI_KEY>
QYOGCHNVZHLFTR-RYWAYVEBSA-N

> <FORMULA>
C29H47ClN4O8

> <MOLECULAR_WEIGHT>
615.17

> <EXACT_MASS>
614.3082422

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.50781257863508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-[(2S)-2-{[(2S,3R)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-N-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid

> <JCHEM_LOGP>
0.7564232076359368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7032800958654915

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1387637368157386

> <JCHEM_PKA_STRONGEST_BASIC>
10.095481821570814

> <JCHEM_POLAR_SURFACE_AREA>
209.49999999999997

> <JCHEM_REFRACTIVITY>
158.54100000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-[(2S)-2-{[(2S,3R)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-N-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid

> <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       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       8.002 -12.320   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      10.669 -12.320   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   42 Cl   UNK     0      21.339 -13.860   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    8   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₇ClN₄O₈

Average Mass

615.1700 Da

Monoisotopic Mass

614.30824 Da

IUPAC Name

(2S)-2-{[(2S)-2-[(2S)-2-{[(2S,3R)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-N-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid

Traditional Name

(2S)-2-{[(2S)-2-[(2S)-2-{[(2S,3R)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-N-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N(C)C(=O)[C@H](CO)N=C(O)[C@@H](O)[C@H](N)CCCCCCCCl)C(O)=N[C@@H](CCC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C29H47ClN4O8/c1-18(2)24(26(38)32-22(29(41)42)15-12-19-10-13-20(36)14-11-19)34(3)28(40)23(17-35)33-27(39)25(37)21(31)9-7-5-4-6-8-16-30/h10-11,13-14,18,21-25,35-37H,4-9,12,15-17,31H2,1-3H3,(H,32,38)(H,33,39)(H,41,42)/t21-,22+,23+,24+,25+/m1/s1

InChI Key

QYOGCHNVZHLFTR-RYWAYVEBSA-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 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

Hybrid peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Valine or derivatives
Alpha-amino acid amide
Serine or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
N-acyl-amine
Fatty amide
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Alkyl halide
Organic oxygen compound
Primary amine
Alkyl chloride
Carbonyl group
Organic oxide
Organopnictogen compound
Alcohol
Amine
Primary alcohol
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.76	ChemAxon
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	10.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	209.5 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	158.54 m³·mol⁻¹	ChemAxon
Polarizability	64.51 Å³	ChemAxon
Number of Rings	1	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

34233455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46902107

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid (NP0246927)

MOL for NP0246927 ((2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid)

3D MOL for NP0246927 ((2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid)

3D SDF for NP0246927 ((2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid)

3D-SDF for NP0246927 ((2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid)

PDB for NP0246927 ((2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid)

3D PDB for NP0246927 ((2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid)

SMILES for NP0246927 ((2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid)

INCHI for NP0246927 ((2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid)

Structure for NP0246927 ((2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid)

3D Structure for NP0246927 ((2s)-2-{[(2s)-2-[(2s)-2-{[(2s,3r)-3-amino-10-chloro-1,2-dihydroxydecylidene]amino}-3-hydroxy-n-methylpropanamido]-1-hydroxy-3-methylbutylidene]amino}-4-(4-hydroxyphenyl)butanoic acid)