NP-MRD: Showing NP-Card for [(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid (NP0175237)

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Record Information

Version

2.0

Created at

2022-09-03 12:38:44 UTC

Updated at

2022-09-03 12:38:45 UTC

NP-MRD ID

NP0175237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

Description

Phosphazomycin C2 belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review very few articles have been published on Phosphazomycin C2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214382D          

 42 43  0  0  0  0            999 V2000
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6078   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8934   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9559   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7809   -7.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    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
  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  2  0  0  0  0
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 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 42  1  0  0  0  0
  8 42  1  0  0  0  0
M  END

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032214382D          

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   12.8605   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6078   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8934   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9559   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7809   -7.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    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
  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 42  1  0  0  0  0
  8 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1CCCC(C1)\C=C\C=C\C(O)CC(OP(O)(O)=O)C(O)(CCN)\C=C\C1OC(=O)C=CC1CC

> <INCHI_IDENTIFIER>
InChI=1S/C30H48NO10P/c1-4-21(3)29(34)39-25-12-8-10-22(19-25)9-6-7-11-24(32)20-27(41-42(36,37)38)30(35,17-18-31)16-15-26-23(5-2)13-14-28(33)40-26/h6-7,9,11,13-16,21-27,32,35H,4-5,8,10,12,17-20,31H2,1-3H3,(H2,36,37,38)/b9-6+,11-7+,16-15+

> <INCHI_KEY>
IEXHVRAIBNTGPA-ZWDVXTLWSA-N

> <FORMULA>
C30H48NO10P

> <MOLECULAR_WEIGHT>
613.685

> <EXACT_MASS>
613.301583748

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.1447035484846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1E,7E,9E)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.4309459268141174

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.551991520935813

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5227702793142974

> <JCHEM_PKA_STRONGEST_BASIC>
9.807781676239106

> <JCHEM_POLAR_SURFACE_AREA>
185.84

> <JCHEM_REFRACTIVITY>
162.32299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1E,7E,9E)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.338  -8.470   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674 -10.780   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341 -10.780   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      30.675 -10.010   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      30.675  -8.470   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      29.135  -8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      30.675  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      32.215  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      29.341 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      27.801 -12.320   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.341 -16.940   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.881 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.651 -13.654   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      33.191 -13.654   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      20.005  -8.470   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   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   20   27   28   39                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   26   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
Phosphazomycin C	MeSH
Phosphazomycin C complex	MeSH

Chemical Formula

C₃₀H₄₈NO₁₀P

Average Mass

613.6850 Da

Monoisotopic Mass

613.30158 Da

IUPAC Name

{[(1E,7E,9E)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxy}phosphonic acid

Traditional Name

[(1E,7E,9E)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1CCCC(C1)\C=C\C=C\C(O)CC(OP(O)(O)=O)C(O)(CCN)\C=C\C1OC(=O)C=CC1CC

InChI Identifier

InChI=1S/C30H48NO10P/c1-4-21(3)29(34)39-25-12-8-10-22(19-25)9-6-7-11-24(32)20-27(41-42(36,37)38)30(35,17-18-31)16-15-26-23(5-2)13-14-28(33)40-26/h6-7,9,11,13-16,21-27,32,35H,4-5,8,10,12,17-20,31H2,1-3H3,(H2,36,37,38)/b9-6+,11-7+,16-15+

InChI Key

IEXHVRAIBNTGPA-ZWDVXTLWSA-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 dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Fatty acid ester
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
1,3-aminoalcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
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	2.72	ALOGPS
logP	2.43	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.84 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	162.32 m³·mol⁻¹	ChemAxon
Polarizability	65.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4947928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443978

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid (NP0175237)

MOL for NP0175237 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D MOL for NP0175237 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D SDF for NP0175237 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D-SDF for NP0175237 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

PDB for NP0175237 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D PDB for NP0175237 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

SMILES for NP0175237 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

INCHI for NP0175237 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

Structure for NP0175237 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D Structure for NP0175237 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylbutanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)