NP-MRD: Showing NP-Card for Presaccharothriolide X (NP0018462)

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Record Information

Version

2.0

Created at

2021-01-06 03:05:07 UTC

Updated at

2021-07-15 17:28:17 UTC

NP-MRD ID

NP0018462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Presaccharothriolide X

Provided By

NPAtlas

Description

Presaccharothriolide X is found in Saccharothrix. Presaccharothriolide X was first documented in 2018 (PMID: 30024763).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104343D          

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M  END

     RDKit          3D

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  Mrv1652306242104343D          

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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24  2  1  0  0  0  0
 14  7  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  6  0  0  0
  8 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 18 40  1  1  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  1  0  0  0
 21 45  1  0  0  0  0
 22 46  1  1  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C(=O)\C(=C([H])/[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-5-10(2)18(13-6-14(20)8-15(21)7-13)25-19(24)12(4)17(23)11(3)16(9)22/h5-8,10-12,17-18,20-21,23H,1-4H3/b9-5-/t10-,11-,12-,17-,18+/m1/s1

> <INCHI_KEY>
RFQJAVYYIHIQAI-AEZHVJLHSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76993463796846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R,5S,9R,10S)-10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-3,4,5,6,9,10-hexahydro-2H-oxecine-2,6-dione

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
3.139702204333333

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.552713435330888

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.090478741817247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1198158829919356

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
92.63159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5S,9R,10S)-10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3H-oxecine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -0.9135    3.2488    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.9112    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.5964   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    0.3589   -1.4485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2667    0.8448   -2.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -0.6743   -1.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1512   -0.1122   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.1807    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    0.3131    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.2469    3.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    0.8675    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    0.9398   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    1.5169   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.4410   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -1.8523   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.3945    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -2.8349    1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -2.5511   -0.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9429   -2.7939   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -1.4059    0.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4685   -0.9915   -0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.3615    1.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4354   -0.3047    2.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    1.0240    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    1.4833    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    3.1200    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    4.0126    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    3.5917    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    2.3470   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.0724   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.1896   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    0.0147   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    1.7122   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -0.9999   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -0.6121    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -0.1478    3.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    1.2655    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    1.8691   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    0.4999   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -3.4806    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -3.8898   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -2.4490   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.3379   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -1.8035    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -0.7316   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -0.6707    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.5675    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.0750    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.2546    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24  2  1  0
 14  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  6
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  6
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  1
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.914   3.249   0.976  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.016   1.911   0.237  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.094   1.596  -0.649  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.046   0.359  -1.448  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.267   0.845  -2.901  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.932  -0.674  -1.052  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.151  -0.112  -0.363  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.169  -0.181   1.006  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.244   0.313   1.758  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.269   0.247   3.145  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.273   0.868   1.030  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.263   0.940  -0.342  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.340   1.517  -1.050  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.184   0.441  -1.038  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.499  -1.852  -0.520  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.423  -2.394   0.255  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.214  -2.835   1.449  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.830  -2.551  -0.200  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.943  -2.794  -1.689  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.733  -1.406   0.270  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.469  -0.992  -0.814  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.978  -0.362   1.006  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.435  -0.305   2.494  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.106   1.024   0.536  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.293   1.483   0.384  0.00  0.00           O+0
HETATM   26  H   UNK     0      -0.263   3.120   1.829  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.506   4.013   0.294  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.902   3.592   1.319  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.717   2.347  -0.788  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.040  -0.072  -1.551  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.668   1.190  -3.381  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.658   0.015  -3.499  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.949   1.712  -2.861  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.405  -1.000  -2.058  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.380  -0.612   1.621  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.539  -0.148   3.685  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.132   1.266   1.563  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.105   1.869  -0.525  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.180   0.500  -2.120  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.294  -3.481   0.269  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.928  -3.890  -1.852  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.939  -2.449  -2.034  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.115  -2.338  -2.270  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.516  -1.804   0.992  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.394  -0.732  -0.616  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.919  -0.671   1.107  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.934   0.568   2.952  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.517  -0.075   2.445  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.225  -1.255   2.997  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   24                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5    6   30                                             
CONECT    5    4   31   32   33                                             
CONECT    6    4    7   15   34                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   36                                                       
CONECT   11    9   12   37                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   38                                                       
CONECT   14   12    7   39                                                  
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   40                                             
CONECT   19   18   41   42   43                                             
CONECT   20   18   21   22   44                                             
CONECT   21   20   45                                                       
CONECT   22   20   23   24   46                                             
CONECT   23   22   47   48   49                                             
CONECT   24   22   25    2                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
   -0.9135    3.2488    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.9112    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.5964   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    0.3589   -1.4485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2667    0.8448   -2.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -0.6743   -1.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1512   -0.1122   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.1807    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    0.3131    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.2469    3.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    0.8675    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    0.9398   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    1.5169   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.4410   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -1.8523   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.3945    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -2.8349    1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -2.5511   -0.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9429   -2.7939   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -1.4059    0.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4685   -0.9915   -0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.3615    1.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4354   -0.3047    2.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    1.0240    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    1.4833    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    3.1200    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    4.0126    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    3.5917    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    2.3470   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.0724   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.1896   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    0.0147   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    1.7122   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -0.9999   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -0.6121    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -0.1478    3.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    1.2655    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    1.8691   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    0.4999   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -3.4806    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -3.8898   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -2.4490   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.3379   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -1.8035    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -0.7316   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -0.6707    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.5675    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.0750    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.2546    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24  2  1  0
 14  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  6
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  6
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  1
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₆

Average Mass

348.3950 Da

Monoisotopic Mass

348.15729 Da

IUPAC Name

(3R,4R,5S,9R,10S)-10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-3,4,5,6,9,10-hexahydro-2H-oxecine-2,6-dione

Traditional Name

(3R,4R,5S,9R,10S)-10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3H-oxecine-2,6-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1\C=C(C)/C(=O)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@@H]1C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C19H24O6/c1-9-5-10(2)18(13-6-14(20)8-15(21)7-13)25-19(24)12(4)17(23)11(3)16(9)22/h5-8,10-12,17-18,20-21,23H,1-4H3/b9-5-/t10-,11-,12-,17-,18+/m1/s1

InChI Key

RFQJAVYYIHIQAI-AEZHVJLHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Saccharothrix	NPAtlas	30024763

Chemical Taxonomy

Classification

Not classified

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	2.29	ALOGPS
logP	3.14	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.63 m³·mol⁻¹	ChemAxon
Polarizability	35.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Lu S, Nishimura S, Takenaka K, Ito M, Kato T, Kakeya H: Discovery of Presaccharothriolide X, a Retro-Michael Reaction Product of Saccharothriolide B, from the Rare Actinomycete Saccharothrix sp. A1506. Org Lett. 2018 Aug 3;20(15):4406-4410. doi: 10.1021/acs.orglett.8b01535. Epub 2018 Jul 19. [PubMed:30024763 ]

Showing NP-Card for Presaccharothriolide X (NP0018462)

MOL for NP0018462 (Presaccharothriolide X)

3D MOL for NP0018462 (Presaccharothriolide X)

3D SDF for NP0018462 (Presaccharothriolide X)

3D-SDF for NP0018462 (Presaccharothriolide X)

PDB for NP0018462 (Presaccharothriolide X)

3D PDB for NP0018462 (Presaccharothriolide X)

SMILES for NP0018462 (Presaccharothriolide X)

INCHI for NP0018462 (Presaccharothriolide X)

Structure for NP0018462 (Presaccharothriolide X)

3D Structure for NP0018462 (Presaccharothriolide X)