NP-MRD: Showing NP-Card for 22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione (NP0167683)

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Record Information

Version

2.0

Created at

2022-09-03 03:19:40 UTC

Updated at

2022-09-03 03:19:40 UTC

NP-MRD ID

NP0167683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione

Description

22-Ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]Nonacosa-6,23-diene-10,18-dione belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. 22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione is found in Myxococcus virescens. 22-Ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]Nonacosa-6,23-diene-10,18-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504212D          

 45 46  0  0  0  0            999 V2000
   12.9867    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8393    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5115    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1506    0.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3145   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9867   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8393   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919   -3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0363   -4.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -4.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498   -5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3641   -0.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002    1.2497    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  1  0  0  0  0
  5  6  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END

     RDKit          3D

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  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  6
  8 54  1  1
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  1
 12 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  6
 23 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 26 85  1  0
 27 86  1  1
 29 87  1  1
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  6
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  6
 41103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
M  END


  Mrv1533004171504212D          

 45 46  0  0  0  0            999 V2000
   12.9867    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8393    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5115    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1506    0.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3145   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9867   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8393   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919   -3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0363   -4.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -4.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498   -5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220   -2.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -3.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -2.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -1.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641   -0.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002    1.2497    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  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  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
 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  1  0  0  0  0
 23 24  1  0  0  0  0
 25 22  1  4  0  0  0
 25 26  2  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  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0167683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)C=CC2OC(CCC2(O)COC)C(O)CC(O)CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H61NO9/c1-6-11-31-33(40)36-22-28(38)21-29(39)30-18-19-35(42,23-43-5)32(44-30)17-16-26(7-2)13-10-15-27(37)14-9-8-12-24(3)20-25(4)34(41)45-31/h16-17,24-26,28-32,38-39,42H,6-15,18-23H2,1-5H3,(H,36,40)

> <INCHI_KEY>
WOIWDPBIEDJYKB-UHFFFAOYSA-N

> <FORMULA>
C35H61NO9

> <MOLECULAR_WEIGHT>
639.871

> <EXACT_MASS>
639.434632548

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.00411352600821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-ethyl-2,4,26-trihydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacos-23-ene-7,10,18-trione

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.615412779

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.874674754567813

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.938705509878254

> <JCHEM_PKA_STRONGEST_BASIC>
-2.890626199948252

> <JCHEM_POLAR_SURFACE_AREA>
151.62

> <JCHEM_REFRACTIVITY>
173.4301

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-ethyl-2,4,26-trihydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacos-23-ene-7,10,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      24.242   4.276   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.630   2.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.100   2.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.488   1.273   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      22.406   0.036   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.936   0.213   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.548   1.626   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      24.854  -1.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.384  -0.847   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.242  -2.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.712  -2.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.794  -1.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.100  -4.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.570  -4.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.958  -5.617   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.428  -5.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.816  -7.206   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.734  -8.443   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.287  -7.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.675  -8.796   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.145  -8.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.227  -7.736   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.615  -9.150   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.533 -10.386   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.697  -7.913   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.779  -6.676   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.391  -5.263   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.921  -5.087   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.533  -3.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.615  -2.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.085  -2.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.473  -4.027   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.040  -3.464   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.205  -4.901   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.329  -6.436   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.061  -7.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.063  -3.497   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.981  -4.733   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.675  -2.083   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.205  -1.907   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.122  -3.143   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.816  -0.494   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      19.346  -0.317   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      19.958   1.096   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.040   2.333   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    4   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₁NO₉

Average Mass

639.8710 Da

Monoisotopic Mass

639.43463 Da

IUPAC Name

22-ethyl-2,4,26-trihydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacos-23-ene-7,10,18-trione

Traditional Name

22-ethyl-2,4,26-trihydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacos-23-ene-7,10,18-trione

CAS Registry Number

Not Available

SMILES

CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)C=CC2OC(CCC2(O)COC)C(O)CC(O)CNC1=O

InChI Identifier

InChI=1S/C35H61NO9/c1-6-11-31-33(40)36-22-28(38)21-29(39)30-18-19-35(42,23-43-5)32(44-30)17-16-26(7-2)13-10-15-27(37)14-9-8-12-24(3)20-25(4)34(41)45-31/h16-17,24-26,28-32,38-39,42H,6-15,18-23H2,1-5H3,(H,36,40)

InChI Key

WOIWDPBIEDJYKB-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

Species Name	Source	Reference
Myxococcus virescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Macrolactam
Macrolide
Oxane
Tertiary alcohol
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Lactone
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.66	ALOGPS
logP	4.62	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.62 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	173.43 m³·mol⁻¹	ChemAxon
Polarizability	74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione (NP0167683)

MOL for NP0167683 (22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione)

3D MOL for NP0167683 (22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione)

3D SDF for NP0167683 (22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione)

3D-SDF for NP0167683 (22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione)

PDB for NP0167683 (22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione)

3D PDB for NP0167683 (22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione)

SMILES for NP0167683 (22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione)

INCHI for NP0167683 (22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione)

Structure for NP0167683 (22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione)

3D Structure for NP0167683 (22-ethyl-2,4,7,26-tetrahydroxy-26-(methoxymethyl)-11,13-dimethyl-8-propyl-9,29-dioxa-6-azabicyclo[23.3.1]nonacosa-6,23-diene-10,18-dione)