NP-MRD: Showing NP-Card for (2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid (NP0297054)

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Record Information

Version

2.0

Created at

2022-09-10 07:02:45 UTC

Updated at

2022-09-10 07:02:46 UTC

NP-MRD ID

NP0297054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid

Description

Abierixin belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. (2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid is found in Streptomyces hygroscopicus and Streptomyces youssoufiensis. (2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid was first documented in 2007 (PMID: 17584617). Based on a literature review a small amount of articles have been published on Abierixin (PMID: 29513090) (PMID: 22032140) (PMID: 27554496) (PMID: 26809052).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209022D          

 51 55  0  0  0  0            999 V2000
    3.7445    1.8414    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
  2  3  1  0  0  0  0
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 29 44  1  0  0  0  0
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  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

119123  0  0  0  0  0  0  0  0999 V2000
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 41100  1  1
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 50116  1  6
 51117  1  0
 51118  1  0
 51119  1  0
M  END


  Mrv1652309102209022D          

 51 55  0  0  0  0            999 V2000
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    0.7846   -0.2549    0.0000 O   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
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   -0.8205    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    3.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3252    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    5.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1593    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.8007    0.0000 O   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
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    1.9339    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 11 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
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  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  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 46  1  0  0  0  0
 24 46  1  0  0  0  0
 22 47  1  0  0  0  0
 47 48  1  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  0  0  0  0
 20 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(CC(O)CCC(C)\C=C(/C)C(O)=O)OC2(OC(C)(CC2C)C2CCC(C)(O2)C2OC(CC2C)C2OC(O)(CO)C(C)CC2C)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O11/c1-22(15-25(4)36(43)44)11-12-29(42)18-30-19-31(46-10)28(7)40(48-30)27(6)20-38(9,51-40)33-13-14-37(8,49-33)35-24(3)17-32(47-35)34-23(2)16-26(5)39(45,21-41)50-34/h15,22-24,26-35,41-42,45H,11-14,16-21H2,1-10H3,(H,43,44)/b25-15+

> <INCHI_KEY>
JQESXHYTUWEFCM-MFKUBSTISA-N

> <FORMULA>
C40H68O11

> <MOLECULAR_WEIGHT>
724.973

> <EXACT_MASS>
724.47616301

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.2247180998151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid

> <JCHEM_LOGP>
5.948347119666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107321665425163

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5960984509841865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7216409560604253

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
192.04510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.760  -0.564   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.760  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.300  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.070  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.300  -5.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.610  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.380  -5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.610  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.920  -5.898   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.690  -7.232   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.690  -4.565   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.532   0.161   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.562  -0.983   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.969  -0.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.808   1.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.348   1.174   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.969   2.706   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.303   3.476   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.982   4.982   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.013   6.127   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.519   5.807   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.550   6.951   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.498   5.738   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.909   7.674   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.215   6.858   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.074   8.416   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.104   9.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.567   8.736   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.537   7.591   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.031   7.912   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.451   5.143   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.824   3.736   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.318   3.416   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.302   1.495   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.941   3.481   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.820   3.610   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    5   20                                                       
CONECT   20   19   21   48   50                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   47                                             
CONECT   23   22                                                            
CONECT   24   22   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   46                                             
CONECT   28   27                                                            
CONECT   29   27   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   43                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   38                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   34   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   32   42                                                  
CONECT   42   41                                                            
CONECT   43   31   44                                                       
CONECT   44   43   29   45                                                  
CONECT   45   44                                                            
CONECT   46   27   24                                                       
CONECT   47   22   48                                                       
CONECT   48   47   20   49                                                  
CONECT   49   48                                                            
CONECT   50   20    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₈O₁₁

Average Mass

724.9730 Da

Monoisotopic Mass

724.47616 Da

IUPAC Name

(2E)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid

Traditional Name

(2E)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1CC(CC(O)CCC(C)\C=C(/C)C(O)=O)OC2(OC(C)(CC2C)C2CCC(C)(O2)C2OC(CC2C)C2OC(O)(CO)C(C)CC2C)C1C

InChI Identifier

InChI=1S/C40H68O11/c1-22(15-25(4)36(43)44)11-12-29(42)18-30-19-31(46-10)28(7)40(48-30)27(6)20-38(9,51-40)33-13-14-37(8,49-33)35-24(3)17-32(47-35)34-23(2)16-26(5)39(45,21-41)50-34/h15,22-24,26-35,41-42,45H,11-14,16-21H2,1-10H3,(H,43,44)/b25-15+

InChI Key

JQESXHYTUWEFCM-MFKUBSTISA-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 hygroscopicus	LOTUS Database	35616633
Streptomyces youssoufiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Branched fatty acid
Ketal
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Oxane
Oxolane
Hemiacetal
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Primary alcohol
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	5.95	ChemAxon
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.37 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	192.05 m³·mol⁻¹	ChemAxon
Polarizability	82.22 Å³	ChemAxon
Number of Rings	5	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

C00017733

Chemspider ID

4940901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6436252

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Leulmi N, Sighel D, Defant A, Khenaka K, Boulahrouf A, Mancini I: Nigericin and grisorixin methyl ester from the Algerian soil-living Streptomyces youssoufiensis SF10 strain: a computational study on their epimeric structures and evaluation of glioblastoma stem cells growth inhibition. Nat Prod Res. 2019 Jan;33(2):266-273. doi: 10.1080/14786419.2018.1446014. Epub 2018 Mar 7. [PubMed:29513090 ]
Niu S, Li S, Tian X, Hu T, Ju J, Ynag X, Zhang S, Zhang C: [Isolation and structural elucidation of secondary metabolites from marine Streptomyces sp. SCSIO 1934]. Zhongguo Zhong Yao Za Zhi. 2011 Jul;36(13):1763-8. [PubMed:22032140 ]
Supong K, Sripreechasak P, Tanasupawat S, Danwisetkanjana K, Rachtawee P, Pittayakhajonwut P: Investigation on antimicrobial agents of the terrestrial Streptomyces sp. BCC71188. Appl Microbiol Biotechnol. 2017 Jan;101(2):533-543. doi: 10.1007/s00253-016-7804-1. Epub 2016 Aug 23. [PubMed:27554496 ]
Supong K, Thawai C, Choowong W, Kittiwongwattana C, Thanaboripat D, Laosinwattana C, Koohakan P, Parinthawong N, Pittayakhajonwut P: Antimicrobial compounds from endophytic Streptomyces sp. BCC72023 isolated from rice (Oryza sativa L.). Res Microbiol. 2016 May;167(4):290-298. doi: 10.1016/j.resmic.2016.01.004. Epub 2016 Jan 22. [PubMed:26809052 ]
Harvey BM, Mironenko T, Sun Y, Hong H, Deng Z, Leadlay PF, Weissman KJ, Haydock SF: Insights into polyether biosynthesis from analysis of the nigericin biosynthetic gene cluster in Streptomyces sp. DSM4137. Chem Biol. 2007 Jun;14(6):703-14. doi: 10.1016/j.chembiol.2007.05.011. [PubMed:17584617 ]
LOTUS database [Link]

Showing NP-Card for (2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid (NP0297054)

MOL for NP0297054 ((2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid)

3D MOL for NP0297054 ((2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid)

3D SDF for NP0297054 ((2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid)

3D-SDF for NP0297054 ((2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid)

PDB for NP0297054 ((2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid)

3D PDB for NP0297054 ((2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid)

SMILES for NP0297054 ((2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid)

INCHI for NP0297054 ((2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid)

Structure for NP0297054 ((2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid)

3D Structure for NP0297054 ((2e)-7-hydroxy-8-(2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2,4-dimethyloct-2-enoic acid)