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-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid (NP0218856)

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Record Information

Version

2.0

Created at

2022-09-05 19:39:09 UTC

Updated at

2022-09-05 19:39:10 UTC

NP-MRD ID

NP0218856

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-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

Description

Leustroducsin B, also known as LSN b, 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-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid is found in Streptomyces platensis. [(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid was first documented in 2003 (PMID: 12670216). Based on a literature review a small amount of articles have been published on Leustroducsin B (PMID: 26313159) (PMID: 21591684) (PMID: 21087044) (PMID: 18549287).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221392D          

 46 47  0  0  0  0            999 V2000
    9.2881   -4.5375    0.0000 C   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
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    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
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0052   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328   -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  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 44 45  1  0  0  0  0
 16 46  1  0  0  0  0
 12 46  1  0  0  0  0
M  END

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
   12.1044   -0.2321   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0350   -0.2910   -1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1659    2.0418   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 52  1  1
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
 12 64  1  6
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  6
 46101  1  0
 46102  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  1
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  1
 28 81  1  0
 29 82  1  0
 31 83  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  1
 38 87  1  0
 39 88  1  0
 40 89  1  6
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
M  END


  Mrv1652309052221392D          

 46 47  0  0  0  0            999 V2000
    9.2881   -4.5375    0.0000 C   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
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    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
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -4.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3236   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9736   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4966   -7.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 16 46  1  0  0  0  0
 12 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCC(=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/C34H56NO10P/c1-4-25(3)11-6-9-16-32(37)43-29-15-10-13-26(23-29)12-7-8-14-28(36)24-31(45-46(40,41)42)34(39,21-22-35)20-19-30-27(5-2)17-18-33(38)44-30/h7-8,12,14,17-20,25-31,36,39H,4-6,9-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-7+,14-8+,20-19+

> <INCHI_KEY>
ZYSAHMPRXHPPAK-JKWCDDFISA-N

> <FORMULA>
C34H56NO10P

> <MOLECULAR_WEIGHT>
669.793

> <EXACT_MASS>
669.364184005

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.84396615554047

> <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-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxy}phosphonic acid

> <JCHEM_LOGP>
3.9532534048138057

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.551991520935814

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5227702794078528

> <JCHEM_PKA_STRONGEST_BASIC>
9.807781676239106

> <JCHEM_POLAR_SURFACE_AREA>
185.84

> <JCHEM_REFRACTIVITY>
180.70110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <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-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.674  -6.160   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.007  -8.470   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.342  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.342 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.676 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.009 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.343 -10.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      37.343 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      38.677 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.010 -10.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      41.344 -10.010   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      41.344  -8.470   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      39.804  -8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      41.344  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      42.884  -8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      40.010 -12.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      38.470 -12.320   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      40.010 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.677 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.677 -16.170   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      40.010 -16.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      40.010 -18.480   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      41.344 -19.250   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      38.677 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.343 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.343 -16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.009 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.676 -16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.550 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.320 -13.654   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      43.860 -13.654   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      30.675  -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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   46                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   46                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   24   31   32   43                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   30   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Value	Source
LSN b	MeSH

Chemical Formula

C₃₄H₅₆NO₁₀P

Average Mass

669.7930 Da

Monoisotopic Mass

669.36418 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-[(6-methyloctanoyl)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-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCC(=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/C34H56NO10P/c1-4-25(3)11-6-9-16-32(37)43-29-15-10-13-26(23-29)12-7-8-14-28(36)24-31(45-46(40,41)42)34(39,21-22-35)20-19-30-27(5-2)17-18-33(38)44-30/h7-8,12,14,17-20,25-31,36,39H,4-6,9-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-7+,14-8+,20-19+

InChI Key

ZYSAHMPRXHPPAK-JKWCDDFISA-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 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
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	3.95	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	21	ChemAxon
Refractivity	180.7 m³·mol⁻¹	ChemAxon
Polarizability	72.84 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

C00016884

Chemspider ID

4943880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6439477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Trost BM, Biannic B, Brindle CS, O'Keefe BM, Hunter TJ, Ngai MY: A Highly Convergent Total Synthesis of Leustroducsin B. J Am Chem Soc. 2015 Sep 16;137(36):11594-7. doi: 10.1021/jacs.5b07438. Epub 2015 Sep 1. [PubMed:26313159 ]
Greszler SN, Malinowski JT, Johnson JS: Formal synthesis of leustroducsin B via Reformatsky/Claisen condensation of silyl glyoxylates. Org Lett. 2011 Jun 17;13(12):3206-9. doi: 10.1021/ol2011192. Epub 2011 May 17. [PubMed:21591684 ]
Greszler SN, Malinowski JT, Johnson JS: Remote stereoinduction in the acylation of fully substituted enolates: tandem Reformatsky/quaternary Claisen condensations of silyl glyoxylates and beta-lactones. J Am Chem Soc. 2010 Dec 15;132(49):17393-5. doi: 10.1021/ja108848d. Epub 2010 Nov 18. [PubMed:21087044 ]
Miyashita K, Tsunemi T, Hosokawa T, Ikejiri M, Imanishi T: Total synthesis of leustroducsin B. J Org Chem. 2008 Jul 18;73(14):5360-70. doi: 10.1021/jo8005599. Epub 2008 Jun 13. [PubMed:18549287 ]
Shimada K, Kaburagi Y, Fukuyama T: Total synthesis of leustroducsin B. J Am Chem Soc. 2003 Apr 9;125(14):4048-9. doi: 10.1021/ja0340679. [PubMed:12670216 ]
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-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid (NP0218856)

MOL for NP0218856 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D MOL for NP0218856 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D SDF for NP0218856 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D-SDF for NP0218856 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

PDB for NP0218856 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D PDB for NP0218856 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

SMILES for NP0218856 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

INCHI for NP0218856 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

Structure for NP0218856 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)

3D Structure for NP0218856 ([(1e,7e,9e)-3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid)