NP-MRD: Showing NP-Card for [(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid (NP0315913)

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Record Information

Version

1.0

Created at

2022-09-11 14:47:06 UTC

Updated at

2022-09-11 14:47:07 UTC

NP-MRD ID

NP0315913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid

Description

DYSOXYLUMIC ACID C, also known as dysoxylumate C, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. It was first documented in 2022 (PMID: 36117663). Based on a literature review a significant number of articles have been published on DYSOXYLUMIC ACID C (PMID: 36095307) (PMID: 36099983) (PMID: 36059953) (PMID: 36045132).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216472D          

 43 48  0  0  1  0            999 V2000
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3491   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1860    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    1.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8615    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    3.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    2.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.4753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9535    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1340    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9640    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
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  4 22  1  0  0  0  0
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 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  1  0  0  0
  2 43  1  0  0  0  0
 41 43  1  0  0  0  0
 31 43  1  0  0  0  0
M  END

     RDKit          3D

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   -1.1072    1.3501    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.1026    0.6364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0419   -0.5153   -0.5309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9132   -0.4480   -1.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -0.6804   -1.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7129   -1.8070   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -1.3602   -3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.2306   -3.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0823    3.0585   -2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112216472D          

 43 48  0  0  1  0            999 V2000
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7747    3.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    2.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.4753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9535    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0493   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0960   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9640    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  1  0  0  0
  2 43  1  0  0  0  0
 41 43  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)C(=O)OC1[C@@H]2O[C@@H](CC(O)=O)[C@](C)([C@H]3CC(=O)O[C@@]3(C)CO)[C@@H]2C(=C)[C@@]23O[C@@H]2[C@@H](O)[C@@H](C2=COC=C2)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O12/c1-13(2)22(36)27(38)41-26-24-20(14(3)31-25(43-31)23(37)21(30(26,31)6)15-7-8-39-11-15)29(5,17(40-24)10-18(33)34)16-9-19(35)42-28(16,4)12-32/h7-8,11,13,16-17,20-26,32,36-37H,3,9-10,12H2,1-2,4-6H3,(H,33,34)/t16-,17-,20+,21+,22?,23-,24+,25+,26?,28-,29-,30+,31+/m0/s1

> <INCHI_KEY>
SVDVIGFCUFHHRT-IFBANHPMSA-N

> <FORMULA>
C31H40O12

> <MOLECULAR_WEIGHT>
604.649

> <EXACT_MASS>
604.251976728

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.28719914374466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,3R,4S,5S,7R,9R,10R,11S,12R)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2R,3R)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0^{1,12}.0^{3,7}]tridecan-5-yl]acetic acid

> <JCHEM_LOGP>
0.7478677406666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.453621826341436

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7644537205737354

> <JCHEM_PKA_STRONGEST_BASIC>
-2.841982639530394

> <JCHEM_POLAR_SURFACE_AREA>
185.49

> <JCHEM_REFRACTIVITY>
144.3817

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,4S,5S,7R,9R,10R,11S,12R)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2R,3R)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0^{1,12}.0^{3,7}]tridecan-5-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.453   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.252  -0.476   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.157   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.697   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.467  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.007  -0.564   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.697  -1.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.252   2.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.947   3.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.385   3.058   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.208   4.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.608   5.229   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.913   6.739   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.651   4.096   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.895   2.754   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.246   1.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.141   1.849   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.548   2.475   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.453  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.787  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.026  -1.064   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.961  -2.760   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.959  -1.532   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.179  -1.941   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.084  -3.186   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.179  -4.432   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.286  -3.956   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.286  -2.416   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.790   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.799   3.046   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6    3   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   13   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22    4   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   22   32   33   43                                             
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
CONECT   39   33   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41   43                                                       
CONECT   43   42    2   41   31                                             
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
DYSOXYLUMate C	Generator

Chemical Formula

C₃₁H₄₀O₁₂

Average Mass

604.6490 Da

Monoisotopic Mass

604.25198 Da

IUPAC Name

2-[(1S,3R,4S,5S,7R,9R,10R,11S,12R)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2R,3R)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0^{1,12}.0^{3,7}]tridecan-5-yl]acetic acid

Traditional Name

[(1S,3R,4S,5S,7R,9R,10R,11S,12R)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2R,3R)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0^{1,12}.0^{3,7}]tridecan-5-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(=O)OC1[C@@H]2O[C@@H](CC(O)=O)[C@](C)([C@H]3CC(=O)O[C@@]3(C)CO)[C@@H]2C(=C)[C@@]23O[C@@H]2[C@@H](O)[C@@H](C2=COC=C2)[C@]13C

InChI Identifier

InChI=1S/C31H40O12/c1-13(2)22(36)27(38)41-26-24-20(14(3)31-25(43-31)23(37)21(30(26,31)6)15-7-8-39-11-15)29(5,17(40-24)10-18(33)34)16-9-19(35)42-28(16,4)12-32/h7-8,11,13,16-17,20-26,32,36-37H,3,9-10,12H2,1-2,4-6H3,(H,33,34)/t16-,17-,20+,21+,22?,23-,24+,25+,26?,28-,29-,30+,31+/m0/s1

InChI Key

SVDVIGFCUFHHRT-IFBANHPMSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Gamma butyrolactone
Heteroaromatic compound
Tetrahydrofuran
Furan
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.75	ChemAxon
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.49 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.38 m³·mol⁻¹	ChemAxon
Polarizability	60.29 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

101195464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hendra R, Salib MN, Molinski TF: Spiroisoxazoline Inhibitors of Acetylcholinesterase from Pseudoceratina verrucosa. Quantitative Chiroptical Analysis of Configurational Heterogeneity, and Total Synthesis of (+/-)-Methyl Purpuroceratate C. J Nat Prod. 2022 Sep 23;85(9):2207-2216. doi: 10.1021/acs.jnatprod.2c00595. Epub 2022 Sep 12. [PubMed:36095307 ]
Yan M, Zhang Z, Liu Y: Difference analysis of different parts of chicory based on HPLC fingerprint and multi-component content determination. Chin Herb Med. 2022 Apr 2;14(2):317-323. doi: 10.1016/j.chmed.2022.01.006. eCollection 2022 Apr. [PubMed:36117663 ]
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LOTUS database [Link]

Showing NP-Card for [(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid (NP0315913)

MOL for NP0315913 ([(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid)

3D MOL for NP0315913 ([(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid)

3D SDF for NP0315913 ([(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid)

3D-SDF for NP0315913 ([(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid)

PDB for NP0315913 ([(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid)

3D PDB for NP0315913 ([(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid)

SMILES for NP0315913 ([(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid)

INCHI for NP0315913 ([(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid)

Structure for NP0315913 ([(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid)

3D Structure for NP0315913 ([(1s,3r,4s,5s,7r,9r,10s,11s,12r)-10-(furan-3-yl)-11-hydroxy-8-[(2-hydroxy-3-methylbutanoyl)oxy]-4-[(2r,3r)-2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-4,9-dimethyl-2-methylidene-6,13-dioxatetracyclo[7.4.0.0¹,¹².0³,⁷]tridecan-5-yl]acetic acid)