NP-MRD: Showing NP-Card for 3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid (NP0265472)

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Record Information

Version

2.0

Created at

2022-09-08 09:27:51 UTC

Updated at

2022-09-08 09:27:51 UTC

NP-MRD ID

NP0265472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

Description

Paulomenol A belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid was first documented in 1988 (PMID: 3192491). Based on a literature review very few articles have been published on Paulomenol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211272D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082211272D          

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    0.3565   -7.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -6.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -7.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -6.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821   -7.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -5.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -6.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -5.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -4.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -3.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -4.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -2.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -2.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -2.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -0.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    0.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -1.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -2.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -5.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427   -7.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -7.8234    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
  3  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  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC(C)C1(O)C(C)OC(CC1OC)OC1C(O)C(COC(C)=O)OC(C1O)C1C(O)C(=O)C(=N)C(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H43NO16/c1-7-10(2)28(39)44-12(4)29(40)11(3)43-16(8-15(29)41-6)46-26-20(32)14(9-42-13(5)31)45-25(24(26)36)18-21(33)17(27(37)38)19(30)23(35)22(18)34/h10-12,14-16,18,20,22,24-26,30,32-34,36,40H,7-9H2,1-6H3,(H,37,38)

> <INCHI_KEY>
OBQJKLCJBQKLPR-UHFFFAOYSA-N

> <FORMULA>
C29H43NO16

> <MOLECULAR_WEIGHT>
661.654

> <EXACT_MASS>
661.258184309

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.34010683259615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_LOGP>
-0.8938584432313317

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.925926936963199

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5406911948103654

> <JCHEM_PKA_STRONGEST_BASIC>
2.7569280923433674

> <JCHEM_POLAR_SURFACE_AREA>
268.89

> <JCHEM_REFRACTIVITY>
161.22979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.336 -12.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.002 -13.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.668 -12.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.668 -10.704   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.666 -13.014   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.666 -14.554   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.999 -12.244   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.333 -13.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.333 -14.554   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.667 -12.244   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.193 -13.691   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.677 -11.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.160 -11.332   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.203  -9.617   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.720  -9.350   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.247  -7.903   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.257  -6.723   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.740  -6.991   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.213  -8.438   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.750  -5.811   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.234  -6.078   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.244  -4.899   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.273  -5.166   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.800  -6.613   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.263  -3.986   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.277  -4.364   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.794  -4.096   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.320  -2.649   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.330  -1.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.814  -1.737   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.857  -0.022   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.867   1.157   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.394   2.604   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.351   0.890   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.374   0.245   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       6.900   1.692   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.364  -0.935   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.880  -0.667   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.837  -2.382   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.827  -3.562   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.783  -5.276   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.300  -5.009   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.710 -10.530   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.183 -11.977   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.173 -13.157   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.646 -14.604   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   44                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   28   40                                                  
CONECT   40   39                                                            
CONECT   41   27   17   42                                                  
CONECT   42   41                                                            
CONECT   43   15   44                                                       
CONECT   44   43   10   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₃NO₁₆

Average Mass

661.6540 Da

Monoisotopic Mass

661.25818 Da

IUPAC Name

3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

Traditional Name

3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC(C)C1(O)C(C)OC(CC1OC)OC1C(O)C(COC(C)=O)OC(C1O)C1C(O)C(=O)C(=N)C(C(O)=O)=C1O

InChI Identifier

InChI=1S/C29H43NO16/c1-7-10(2)28(39)44-12(4)29(40)11(3)43-16(8-15(29)41-6)46-26-20(32)14(9-42-13(5)31)45-25(24(26)36)18-21(33)17(27(37)38)19(30)23(35)22(18)34/h10-12,14-16,18,20,22,24-26,30,32-34,36,40H,7-9H2,1-6H3,(H,37,38)

InChI Key

OBQJKLCJBQKLPR-UHFFFAOYSA-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
C-glycosyl compound
Tricarboxylic acid or derivatives
Cyclohexenone
Fatty acid ester
Fatty acyl
Oxane
Vinylogous acid
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Ketimine
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Enol
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.89	ChemAxon
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	2.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	161.23 m³·mol⁻¹	ChemAxon
Polarizability	64.34 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

C00017616

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135625258

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Argoudelis AD, Baczynskyj L, Mizsak SA, Shilliday FB: O-demethylpaulomycins A and B, U-77,802 and U-77,803, paulomenols A and B, new metabolites produced by Streptomyces paulus. J Antibiot (Tokyo). 1988 Oct;41(10):1316-30. doi: 10.7164/antibiotics.41.1316. [PubMed:3192491 ]
LOTUS database [Link]

Showing NP-Card for 3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid (NP0265472)

MOL for NP0265472 (3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D MOL for NP0265472 (3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D SDF for NP0265472 (3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D-SDF for NP0265472 (3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

PDB for NP0265472 (3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D PDB for NP0265472 (3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

SMILES for NP0265472 (3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

INCHI for NP0265472 (3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

Structure for NP0265472 (3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D Structure for NP0265472 (3-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2,4-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)