NP-MRD: Showing NP-Card for deacetylpseudolaric acid B 2,3-dihydroxypropyl ester (NP0032856)

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Record Information

Version

2.0

Created at

2021-06-19 23:33:36 UTC

Updated at

2021-06-30 00:02:17 UTC

NP-MRD ID

NP0032856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

deacetylpseudolaric acid B 2,3-dihydroxypropyl ester

Provided By

JEOL Database JEOL Logo

Description

deacetylpseudolaric acid B 2,3-dihydroxypropyl ester is found in Pseudolarix kaempferi. deacetylpseudolaric acid B 2,3-dihydroxypropyl ester was first documented in 2007 (Liu, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101333D          

 65 67  0  0  0  0            999 V2000
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    7.2012   -2.3920    1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678   -1.5832    2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -1.7179    3.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -0.4611    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -0.5525    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    0.4625   -0.6727 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4183    0.8903   -0.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7040    1.8107   -1.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3033    2.8950    0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8381    0.5463    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 15  1  0  0  0  0
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  7  8  1  0  0  0  0
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M  END

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202101333D          

 65 67  0  0  0  0            999 V2000
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    7.2012   -2.3920    1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0895    1.5909    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.1040    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7615    1.7391   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2892   -2.0489   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0589   -0.3345   -3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7447   -2.3675   -4.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
  7  8  1  0  0  0  0
 20 21  2  0  0  0  0
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 10  9  1  0  0  0  0
 32 33  2  0  0  0  0
  9  8  1  0  0  0  0
 23 25  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  8 32  1  1  0  0  0
 23 24  2  0  0  0  0
 15 14  1  0  0  0  0
 21 22  1  0  0  0  0
 12 13  1  6  0  0  0
  5  3  1  0  0  0  0
  8 12  1  0  0  0  0
 25 26  1  0  0  0  0
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 11 16  1  0  0  0  0
 29 30  1  0  0  0  0
  6  5  2  0  0  0  0
 27 28  1  0  0  0  0
 16 18  1  6  0  0  0
  3  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  2  0  0  0  0
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  6 37  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0032856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])C([H])([H])OC(=O)C(=C(/[H])\C(\[H])=C(/[H])[C@]1(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@]1([H])[C@@]2(O[H])C([H])([H])C([H])([H])C(=C([H])C3([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-15(19(27)32-14-17(26)13-25)5-4-9-22(2)18-8-11-23(21(29)33-22)10-6-16(20(28)31-3)7-12-24(18,23)30/h4-6,9,17-18,25-26,30H,7-8,10-14H2,1-3H3/b9-4+,15-5+/t17-,18-,22+,23+,24-/m0/s1

> <INCHI_KEY>
JCLIEVRKSAIZLM-YECQZWCLSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.511

> <EXACT_MASS>
464.20463261

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.155042170100444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,7S,8R,9R)-9-[(1E,3E)-5-[(2S)-2,3-dihydroxypropoxy]-4-methyl-5-oxopenta-1,3-dien-1-yl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-3-ene-4-carboxylate

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.5652717643333336

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.014412345840157

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.400333838524165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686917995591156

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
119.00389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,7S,8R,9R)-9-[(1E,3E)-5-[(2S)-2,3-dihydroxypropoxy]-4-methyl-5-oxopenta-1,3-dien-1-yl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-3-ene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
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    2.0589    1.2501   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0
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  1 36  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       7.905  -3.478   1.867  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.201  -2.392   1.265  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.568  -1.583   2.152  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.586  -1.718   3.367  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.855  -0.461   1.461  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.543  -0.553   0.154  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.798   0.463  -0.673  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.418   0.890  -0.144  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.704   1.811  -1.163  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.877   2.771  -0.306  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.000   2.231   1.147  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.466   1.739   1.135  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.303   2.895   0.922  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.007   1.036   2.386  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.510   0.721   2.329  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.008   1.071   1.432  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.753   0.917   2.944  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.372   1.309   0.826  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.018   0.494  -0.026  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.330   0.804  -0.555  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.044   0.061  -1.425  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.628  -1.240  -2.046  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.381   0.614  -1.806  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.798   1.716  -1.482  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.065  -0.286  -2.560  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.369   0.166  -2.971  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.980  -0.917  -3.858  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.147  -2.132  -3.104  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.351  -0.503  -4.389  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.880  -1.552  -5.200  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.515  -0.202   0.964  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.508  -0.322   0.049  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.629  -1.360  -0.593  0.00  0.00           O+0
HETATM   34  H   UNK     0       7.216  -4.123   2.421  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.365  -4.067   1.069  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.699  -3.104   2.522  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.822  -1.448  -0.404  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.668   0.026  -1.673  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.449   1.333  -0.824  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.059   1.250  -1.850  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.414   2.382  -1.773  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.855   2.878  -0.678  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.315   3.776  -0.363  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.841   3.067   1.838  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.226   3.480   1.697  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.851   1.703   3.244  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.474   0.106   2.602  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.838   0.546   3.360  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.090   1.591   1.998  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.041   0.104   3.138  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.346   1.836   3.382  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.651   0.653   3.503  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.854   2.237   1.135  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.550  -0.438  -0.330  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.761   1.739  -0.191  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.607  -1.536  -1.796  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.675  -1.174  -3.139  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.289  -2.049  -1.717  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.276   1.105  -3.528  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.984   0.315  -2.075  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.309  -1.166  -4.688  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.279  -2.317  -2.697  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.288   0.404  -4.997  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.059  -0.335  -3.571  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.745  -2.368  -4.677  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   15    3    6                                                  
CONECT    6    5    7   37                                                  
CONECT    7    8    6   38   39                                             
CONECT    8    7    9   32   12                                             
CONECT    9   10    8   40   41                                             
CONECT   10   11    9   42   43                                             
CONECT   11   12   10   44   16                                             
CONECT   12   11   14   13    8                                             
CONECT   13   12   45                                                       
CONECT   14   12   15   46   47                                             
CONECT   15    5   14   48   49                                             
CONECT   16   31   17   11   18                                             
CONECT   17   16   50   51   52                                             
CONECT   18   16   19   53                                                  
CONECT   19   20   18   54                                                  
CONECT   20   19   21   55                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   56   57   58                                             
CONECT   23   21   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   59   60                                             
CONECT   27   26   29   28   61                                             
CONECT   28   27   62                                                       
CONECT   29   27   30   63   64                                             
CONECT   30   29   65                                                       
CONECT   31   16   32                                                       
CONECT   32   31   33    8                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
    7.9054   -3.4780    1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2012   -2.3920    1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678   -1.5832    2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -1.7179    3.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -0.4611    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -0.5525    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    0.4625   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    0.8903   -0.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7040    1.8107   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    2.7712   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    2.2310    1.1469 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4657    1.7394    1.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3033    2.8950    0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    1.0357    2.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    0.7212    2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    1.0709    1.4318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7529    0.9168    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    1.3088    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    0.4941   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    0.8042   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    0.0605   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.2403   -2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    0.6137   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    1.7157   -1.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   -0.2855   -2.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693    0.1662   -2.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9799   -0.9169   -3.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1468   -2.1317   -3.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3509   -0.5027   -4.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8796   -1.5517   -5.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.2023    0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -0.3215    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -1.3601   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -4.1233    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3651   -4.0675    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986   -3.1043    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -1.4476   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    0.0264   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491    1.3332   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    1.2501   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    2.3821   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    2.8779   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    3.7761   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    3.0675    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    3.4800    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    1.7031    3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.1057    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    0.5463    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    1.5909    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.1040    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    1.8357    3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    0.6525    3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    2.2367    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -0.4375   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    1.7391   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -1.5364   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -1.1737   -3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -2.0489   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757    1.1054   -3.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836    0.3146   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085   -1.1658   -4.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791   -2.3166   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2877    0.4044   -4.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0589   -0.3345   -3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7447   -2.3675   -4.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 15  1  0
 19 20  1  0
  7  8  1  0
 20 21  2  0
 12 11  1  0
 21 23  1  0
 11 10  1  0
 16 31  1  0
 32 31  1  0
 10  9  1  0
 32 33  2  0
  9  8  1  0
 23 25  1  0
 12 14  1  0
 16 17  1  0
  8 32  1  1
 23 24  2  0
 15 14  1  0
 21 22  1  0
 12 13  1  6
  5  3  1  0
  8 12  1  0
 25 26  1  0
 11 44  1  1
 26 27  1  0
 27 29  1  0
 11 16  1  0
 29 30  1  0
  6  5  2  0
 27 28  1  0
 16 18  1  6
  3  2  1  0
  6  7  1  0
  2  1  1  0
 18 19  2  0
  3  4  2  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 15 48  1  0
 15 49  1  0
 14 46  1  0
 14 47  1  0
 10 42  1  0
 10 43  1  0
  9 40  1  0
  9 41  1  0
 13 45  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  6
 29 63  1  0
 29 64  1  0
 30 65  1  0
 28 62  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₉

Average Mass

464.5110 Da

Monoisotopic Mass

464.20463 Da

IUPAC Name

methyl (1R,7S,8R,9R)-9-[(1E,3E)-5-[(2S)-2,3-dihydroxypropoxy]-4-methyl-5-oxopenta-1,3-dien-1-yl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-3-ene-4-carboxylate

Traditional Name

methyl (1R,7S,8R,9R)-9-[(1E,3E)-5-[(2S)-2,3-dihydroxypropoxy]-4-methyl-5-oxopenta-1,3-dien-1-yl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-3-ene-4-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]([H])(O[H])C([H])([H])OC(=O)C(=C(/[H])\C(\[H])=C(/[H])[C@]1(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@]1([H])[C@@]2(O[H])C([H])([H])C([H])([H])C(=C([H])C3([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C24H32O9/c1-15(19(27)32-14-17(26)13-25)5-4-9-22(2)18-8-11-23(21(29)33-22)10-6-16(20(28)31-3)7-12-24(18,23)30/h4-6,9,17-18,25-26,30H,7-8,10-14H2,1-3H3/b9-4+,15-5+/t17-,18-,22+,23+,24-/m0/s1

InChI Key

JCLIEVRKSAIZLM-YECQZWCLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudolarix amabilis	JEOL database	Liu, P., et al, J. Nat. Prod. 70, 533 (2007)

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	1.57	ALOGPS
logP	1.57	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	119 m³·mol⁻¹	ChemAxon
Polarizability	49.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Liu, P., et al. (2007). Liu, P., et al, J. Nat. Prod. 70, 533 (2007) . J. Nat. Prod..

Showing NP-Card for deacetylpseudolaric acid B 2,3-dihydroxypropyl ester (NP0032856)

MOL for NP0032856 (deacetylpseudolaric acid B 2,3-dihydroxypropyl ester)

3D MOL for NP0032856 (deacetylpseudolaric acid B 2,3-dihydroxypropyl ester)

3D SDF for NP0032856 (deacetylpseudolaric acid B 2,3-dihydroxypropyl ester)

3D-SDF for NP0032856 (deacetylpseudolaric acid B 2,3-dihydroxypropyl ester)

PDB for NP0032856 (deacetylpseudolaric acid B 2,3-dihydroxypropyl ester)

3D PDB for NP0032856 (deacetylpseudolaric acid B 2,3-dihydroxypropyl ester)

SMILES for NP0032856 (deacetylpseudolaric acid B 2,3-dihydroxypropyl ester)

INCHI for NP0032856 (deacetylpseudolaric acid B 2,3-dihydroxypropyl ester)

Structure for NP0032856 (deacetylpseudolaric acid B 2,3-dihydroxypropyl ester)

3D Structure for NP0032856 (deacetylpseudolaric acid B 2,3-dihydroxypropyl ester)