NP-MRD: Showing NP-Card for 10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid (NP0216540)

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Record Information

Version

2.0

Created at

2022-09-05 16:32:56 UTC

Updated at

2022-09-05 16:32:56 UTC

NP-MRD ID

NP0216540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid

Description

Thiomarinol E, also known as TME CPD, belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. Thiomarinol E is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on thiomarinol E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218322D          

 45 47  0  0  1  0            999 V2000
    5.6198    8.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    6.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7632    6.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921    6.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052218322D          

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    7.0487    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    8.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    6.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921    6.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6211    6.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3356    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0500    6.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7645    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4790    6.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1934    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9079    6.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    7.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9079    6.0814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    5.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3761    6.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5476    6.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9281    5.3913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5156    4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6018    3.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8482    3.5208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2961    4.1339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7086    4.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053    6.9064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9053    6.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    7.3189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4764    6.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    8.1439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0474    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    8.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    8.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0960    7.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    8.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5249    8.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    9.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    8.5564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4764    9.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    8.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9053    8.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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  1  0  0  0  0
 12 13  1  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  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  2  0  0  0  0
 23 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0216540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCCCC(O)=NC2=C3SSC=C3N=C2O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48N2O9S2/c1-19(21(3)35)12-11-13-22-17-43-30(29(40)28(22)39)27(38)20(2)16-25(37)42-15-10-8-6-4-5-7-9-14-24(36)34-26-31-23(18-44-45-31)33-32(26)41/h11-12,16,18-19,21-22,27-30,35,38-40H,4-10,13-15,17H2,1-3H3,(H,33,41)(H,34,36)/b12-11+,20-16+/t19-,21+,22+,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
DIZXGLMCRBSVBM-WCCSBUKDSA-N

> <FORMULA>
C32H48N2O9S2

> <MOLECULAR_WEIGHT>
668.86

> <EXACT_MASS>
668.280123482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.56704116054122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[(2E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid

> <JCHEM_LOGP>
5.822799999999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.872146500656466

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.802069760531542

> <JCHEM_PKA_STRONGEST_BASIC>
-1.281170843935591

> <JCHEM_POLAR_SURFACE_AREA>
182.16

> <JCHEM_REFRACTIVITY>
176.10490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-{[(2E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.490  15.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.490  13.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.824  12.892   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.158  13.662   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.158  15.202   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.491  12.892   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.825  13.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.159  12.892   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.492  13.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.826  12.892   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.160  13.662   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.493  12.892   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.827  13.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.161  12.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.494  13.662   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.828  12.892   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      29.162  13.662   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      27.828  11.352   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      29.162  10.582   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.569  11.208   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      30.889  12.715   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      31.599  10.064   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      30.829   8.730   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.990   7.199   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      29.583   6.572   0.000  0.00  0.00           S+0
HETATM   26  S   UNK     0      28.553   7.717   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      29.323   9.050   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.157  12.892   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.157  11.352   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.823  13.662   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.489  12.892   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.156  13.662   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.156  15.202   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.822  15.972   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.488  15.202   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.155  15.972   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.179  15.202   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.179  13.662   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.513  15.972   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.847  15.202   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.513  17.512   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.489  15.972   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.489  17.512   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.823  15.202   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.157  15.972   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   19   23                                                  
CONECT   28    2   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   33   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   30   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
TME CPD	MeSH

Chemical Formula

C₃₂H₄₈N₂O₉S₂

Average Mass

668.8600 Da

Monoisotopic Mass

668.28012 Da

IUPAC Name

10-{[(2E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid

Traditional Name

10-{[(2E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCCCC(O)=NC2=C3SSC=C3N=C2O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H48N2O9S2/c1-19(21(3)35)12-11-13-22-17-43-30(29(40)28(22)39)27(38)20(2)16-25(37)42-15-10-8-6-4-5-7-9-14-24(36)34-26-31-23(18-44-45-31)33-32(26)41/h11-12,16,18-19,21-22,27-30,35,38-40H,4-10,13-15,17H2,1-3H3,(H,33,41)(H,34,36)/b12-11+,20-16+/t19-,21+,22+,27-,28-,29-,30+/m1/s1

InChI Key

DIZXGLMCRBSVBM-WCCSBUKDSA-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 n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

N-arylamide
Fatty acid ester
Fatty amide
Oxane
Substituted pyrrole
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dithiole
1,2-dithiole
Pyrrole
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organopnictogen compound
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

lactam (CHEBI:66224 )
organosulfur heterocyclic compound (CHEBI:66224 )
enoate ester (CHEBI:66224 )

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	5.82	ChemAxon
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.16 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	176.1 m³·mol⁻¹	ChemAxon
Polarizability	73.57 Å³	ChemAxon
Number of Rings	3	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

C00016340

Chemspider ID

30785527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70697854

PDB ID

Not Available

ChEBI ID

66224

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid (NP0216540)

MOL for NP0216540 (10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid)

3D MOL for NP0216540 (10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid)

3D SDF for NP0216540 (10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid)

3D-SDF for NP0216540 (10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid)

PDB for NP0216540 (10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid)

3D PDB for NP0216540 (10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid)

SMILES for NP0216540 (10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid)

INCHI for NP0216540 (10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid)

Structure for NP0216540 (10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid)

3D Structure for NP0216540 (10-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}decanimidic acid)