NP-MRD: Showing NP-Card for nemadectin (NP0227783)

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Record Information

Version

2.0

Created at

2022-09-06 07:13:30 UTC

Updated at

2022-09-06 07:13:30 UTC

NP-MRD ID

NP0227783

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nemadectin

Description

Nemadectin, also known as LL-F28249 beta or LL-F 28249GAMMA, belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. nemadectin is found in Streptomyces cyaneogriseus and Streptomyces microflavus. nemadectin was first documented in 2019 (PMID: 31208455). Based on a literature review a small amount of articles have been published on Nemadectin (PMID: 32323213) (PMID: 34437755) (PMID: 32695892) (PMID: 33224938).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209132D          

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M  END

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M  END


  Mrv1652309062209132D          

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    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0684    3.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4467   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  0  0  0  0
 21 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  1  0  0  0
 10 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
  8 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 37 44  1  0  0  0  0
 30 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)\C=C(/C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8+,22-11+,24-13+,26-10+/t21-,25-,27+,28-,29-,30-,31+,32+,33+,35-,36+/m0/s1

> <INCHI_KEY>
YNFMRVVYUVPIAN-AQUURSMBSA-N

> <FORMULA>
C36H52O8

> <MOLECULAR_WEIGHT>
612.804

> <EXACT_MASS>
612.366218634

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86481981158556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_LOGP>
4.763976269333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.629935196099229

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.550409350322589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9336433659138894

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
171.59460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.794   5.793   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.230   1.430   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.592  -0.675   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.807  -1.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.234  -1.041   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.596  -3.146   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24    2   26                                                  
CONECT   26   25                                                            
CONECT   27   24   21    4   28                                             
CONECT   28   27                                                            
CONECT   29   10   30                                                       
CONECT   30   29   31   32   44                                             
CONECT   31   30    8                                                       
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   37   30                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
LL-F28249 beta	MeSH
LL-F28249beta	MeSH
LL-F 28249gamma	MeSH
F 28249alpha	MeSH
F28249 alpha	MeSH
LL-F 28249alpha	MeSH
LL-F28249 alpha	MeSH
LL-F 28249beta	MeSH
LL-F28249gamma	MeSH
LL-F28249 gamma	MeSH

Chemical Formula

C₃₆H₅₂O₈

Average Mass

612.8040 Da

Monoisotopic Mass

612.36622 Da

IUPAC Name

(1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)\C=C(/C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C

InChI Identifier

InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8+,22-11+,24-13+,26-10+/t21-,25-,27+,28-,29-,30-,31+,32+,33+,35-,36+/m0/s1

InChI Key

YNFMRVVYUVPIAN-AQUURSMBSA-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 cyaneogriseus	LOTUS Database	35616633
Streptomyces microflavus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Milbemycins

Direct Parent

Milbemycins

Alternative Parents

Substituents

Milbemycin
Ketal
Oxane
Oxolane
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.76	ChemAxon
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	171.59 m³·mol⁻¹	ChemAxon
Polarizability	67.86 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

24750875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6436124

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Osman YA, Aldesuquy HS, Younis SA, Hussein S: Characterization and optimization of abamectin-a powerful antiparasitic from a local Streptomyces avermitilis isolate. Folia Microbiol (Praha). 2020 Apr 23. pii: 10.1007/s12223-020-00779-4. doi: 10.1007/s12223-020-00779-4. [PubMed:32323213 ]
Chu L, Li S, Dong Z, Zhang Y, Jin P, Ye L, Wang X, Xiang W: Mining and engineering exporters for titer improvement of macrolide biopesticides in Streptomyces. Microb Biotechnol. 2022 Apr;15(4):1120-1132. doi: 10.1111/1751-7915.13883. Epub 2021 Aug 26. [PubMed:34437755 ]
Jin P, Li S, Zhang Y, Chu L, He H, Dong Z, Xiang W: Mining and fine-tuning sugar uptake system for titer improvement of milbemycins in Streptomyces bingchenggensis. Synth Syst Biotechnol. 2020 Jul 14;5(3):214-221. doi: 10.1016/j.synbio.2020.07.001. eCollection 2020 Sep. [PubMed:32695892 ]
Liu H, Zhang Y, Li S, Wang J, Wang X, Xiang W: Elucidation of the Activation Pathways of ScyA1/ScyR1, an Aco/ArpA-Like System That Regulates the Expression of Nemadectin and Other Secondary Metabolic Biosynthetic Genes. Front Bioeng Biotechnol. 2020 Nov 3;8:589730. doi: 10.3389/fbioe.2020.589730. eCollection 2020. [PubMed:33224938 ]
Garcia-Bustos JF, Sleebs BE, Gasser RB: An appraisal of natural products active against parasitic nematodes of animals. Parasit Vectors. 2019 Jun 17;12(1):306. doi: 10.1186/s13071-019-3537-1. [PubMed:31208455 ]
LOTUS database [Link]

Showing NP-Card for nemadectin (NP0227783)

MOL for NP0227783 (nemadectin)

3D MOL for NP0227783 (nemadectin)

3D SDF for NP0227783 (nemadectin)

3D-SDF for NP0227783 (nemadectin)

PDB for NP0227783 (nemadectin)

3D PDB for NP0227783 (nemadectin)

SMILES for NP0227783 (nemadectin)

INCHI for NP0227783 (nemadectin)

Structure for NP0227783 (nemadectin)

3D Structure for NP0227783 (nemadectin)