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-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid (NP0228022)

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Record Information

Version

2.0

Created at

2022-09-06 07:31:49 UTC

Updated at

2022-09-06 07:31:49 UTC

NP-MRD ID

NP0228022

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-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

Description

Phoslactomycin A 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. [(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid is found in Streptomyces nigrescens and Streptomyces platensis. [(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid was first documented in 2003 (PMID: 12586599). Based on a literature review a small amount of articles have been published on Phoslactomycin A (PMID: 20397250) (PMID: 19485355) (PMID: 15848189).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209312D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062209312D          

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   -1.1270   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -6.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -4.2355    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 25 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C=CC(=O)OC1\C=C\C(O)(CCN)C(CC(O)\C=C\C=C\C1CCCC(C1)OC(=O)C(C)C)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46NO10P/c1-4-22-12-13-27(32)39-25(22)14-15-29(34,16-17-30)26(40-41(35,36)37)19-23(31)10-6-5-8-21-9-7-11-24(18-21)38-28(33)20(2)3/h5-6,8,10,12-15,20-26,31,34H,4,7,9,11,16-19,30H2,1-3H3,(H2,35,36,37)/b8-5+,10-6+,15-14+

> <INCHI_KEY>
LOAKADZNOAGFPM-XNHNZVDCSA-N

> <FORMULA>
C29H46NO10P

> <MOLECULAR_WEIGHT>
599.658

> <EXACT_MASS>
599.285933683

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.581973236864314

> <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-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxy}phosphonic acid

> <JCHEM_LOGP>
1.9863772618140922

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.551991520935813

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5227702793217373

> <JCHEM_PKA_STRONGEST_BASIC>
9.807781676239106

> <JCHEM_POLAR_SURFACE_AREA>
185.83999999999997

> <JCHEM_REFRACTIVITY>
157.722

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <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-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

> <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       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.564  -8.676   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.104 -11.344   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.644 -11.344   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.414 -12.677   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      -5.335  -9.240   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      -6.105 -10.574   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.565  -7.906   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   12   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   29   25                                                       
CONECT   37   17   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆NO₁₀P

Average Mass

599.6580 Da

Monoisotopic Mass

599.28593 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-methylpropanoyl)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-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCC1C=CC(=O)OC1\C=C\C(O)(CCN)C(CC(O)\C=C\C=C\C1CCCC(C1)OC(=O)C(C)C)OP(O)(O)=O

InChI Identifier

InChI=1S/C29H46NO10P/c1-4-22-12-13-27(32)39-25(22)14-15-29(34,16-17-30)26(40-41(35,36)37)19-23(31)10-6-5-8-21-9-7-11-24(18-21)38-28(33)20(2)3/h5-6,8,10,12-15,20-26,31,34H,4,7,9,11,16-19,30H2,1-3H3,(H2,35,36,37)/b8-5+,10-6+,15-14+

InChI Key

LOAKADZNOAGFPM-XNHNZVDCSA-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 nigrescens	LOTUS Database	35616633
Streptomyces platensis	LOTUS Database	35616633

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
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
1,3-aminoalcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Primary amine
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	1.99	ChemAxon
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	16	ChemAxon
Refractivity	157.72 m³·mol⁻¹	ChemAxon
Polarizability	63.58 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

C00017682

Chemspider ID

4947914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443962

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gebhardt B, Konig CM, Schleth C, Dauber M, Koert U: Good timing in total synthesis: the case of phoslactomycin A. Chemistry. 2010 May 25;16(20):5934-41. doi: 10.1002/chem.201000104. [PubMed:20397250 ]
Konig CM, Gebhardt B, Schleth C, Dauber M, Koert U: Total synthesis of phoslactomycin A. Org Lett. 2009 Jul 2;11(13):2728-31. doi: 10.1021/ol900757k. [PubMed:19485355 ]
Teruya T, Simizu S, Kanoh N, Osada H: Phoslactomycin targets cysteine-269 of the protein phosphatase 2A catalytic subunit in cells. FEBS Lett. 2005 Apr 25;579(11):2463-8. doi: 10.1016/j.febslet.2005.03.049. [PubMed:15848189 ]
Kawada M, Kawatsu M, Masuda T, Ohba S, Amemiya M, Kohama T, Ishizuka M, Takeuchi T: Specific inhibitors of protein phosphatase 2A inhibit tumor metastasis through augmentation of natural killer cells. Int Immunopharmacol. 2003 Feb;3(2):179-88. doi: 10.1016/s1567-5769(02)00231-x. [PubMed:12586599 ]
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-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid (NP0228022)

MOL for NP0228022 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D MOL for NP0228022 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D SDF for NP0228022 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D-SDF for NP0228022 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

PDB for NP0228022 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D PDB for NP0228022 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

SMILES for NP0228022 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

INCHI for NP0228022 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

Structure for NP0228022 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D Structure for NP0228022 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(2-methylpropanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)