NP-MRD: Showing NP-Card for 5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide (NP0351954)

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Record Information

Version

2.0

Created at

2025-11-28 15:45:10 UTC

Updated at

2025-11-28 16:00:45 UTC

NP-MRD ID

NP0351954

Natural Product DOI

https://doi.org/10.57994/5027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide

Description

5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide was first documented in 2025 (PMID: 40029964).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06042308562D          

 38 43  0  0  1  0            999 V2000
    6.6597    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5147    3.5067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    4.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    4.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4966    5.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340    4.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5369    4.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    5.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7729    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
  3 13  1  0  0  0  0
  6 14  2  0  0  0  0
  2 15  1  1  0  0  0
  2 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 16  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
 26 32  1  1  0  0  0
 25 32  1  1  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 38  2  0  0  0  0
M  END


  Mrv2104 06042308562D          

 38 43  0  0  1  0            999 V2000
    6.6597    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5147    3.5067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    4.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    4.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4966    5.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340    4.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5369    4.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    5.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7729    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
  3 13  1  0  0  0  0
  6 14  2  0  0  0  0
  2 15  1  1  0  0  0
  2 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 16  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
 26 32  1  1  0  0  0
 25 32  1  1  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C[C@@](C)(O)[C@](C)(O)C(=O)O1)[C@@](C)(O)C1CCC2[C@]3([H])C[C@H]4O[C@]44C(=O)C=CC(=O)[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-23-11-10-16-14(12-20-28(36-20)19(30)9-8-18(29)25(16,28)3)15(23)6-7-17(23)26(4,33)21-13-24(2,32)27(5,34)22(31)35-21/h8-9,14-17,20-21,32-34H,6-7,10-13H2,1-5H3/t14-,15?,16?,17?,20+,21-,23-,24+,25-,26-,27+,28+/m0/s1

> <INCHI_KEY>
MDCJYIVKFSUCFD-KHKLGDSNSA-N

> <FORMULA>
C28H38O8

> <MOLECULAR_WEIGHT>
502.604

> <EXACT_MASS>
502.256668184

$$$$

HEADER    PROTEIN                                 04-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-23         0                                  
HETATM    1  C   UNK     0      12.431   4.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.161   6.546   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      12.741   5.119   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      11.580   7.972   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.526   9.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.051   8.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.994  10.516   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.557   9.301   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.631   7.551   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.936   8.370   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.665   6.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.945  10.615   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.000   6.275   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       5.176   2.174   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.137   0.454   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.714   5.977   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.621   0.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15   16                                             
CONECT    3    2    4    5   13                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10    3                                                       
CONECT   14    6                                                            
CONECT   15    2                                                            
CONECT   16    2   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   21                                                       
CONECT   19   16   20   21   31                                             
CONECT   20   19                                                            
CONECT   21   19   18   22                                                  
CONECT   22   21   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   32   33                                             
CONECT   27   26   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   19                                                       
CONECT   32   26   25                                                       
CONECT   33   26   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   27   37                                                  
CONECT   37   36                                                            
CONECT   38   33                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₈

Average Mass

502.6040 Da

Monoisotopic Mass

502.25667 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1(C[C@@](C)(O)[C@](C)(O)C(=O)O1)[C@@](C)(O)C1CCC2[C@]3([H])C[C@H]4O[C@]44C(=O)C=CC(=O)[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C28H38O8/c1-23-11-10-16-14(12-20-28(36-20)19(30)9-8-18(29)25(16,28)3)15(23)6-7-17(23)26(4,33)21-13-24(2,32)27(5,34)22(31)35-21/h8-9,14-17,20-21,32-34H,6-7,10-13H2,1-5H3/t14-,15?,16?,17?,20+,21-,23-,24+,25-,26-,27+,28+/m0/s1

InChI Key

MDCJYIVKFSUCFD-KHKLGDSNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, C2D6OS, simulated)	khayrulla@rambler.ru	Institute of the Chemistry of Plant Substances	Khayrulla	2025-11-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, C2D6OS, simulated)	khayrulla@rambler.ru	Institute of the Chemistry of Plant Substances	Khayrulla	2025-11-28	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Saponaria officinalis		Not Available

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

External Links

Not Available

References

General References

Showing NP-Card for 5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide (NP0351954)

MOL for NP0351954 (5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide)

3D MOL for NP0351954 (5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide)

3D SDF for NP0351954 (5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide)

3D-SDF for NP0351954 (5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide)

PDB for NP0351954 (5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide)

3D PDB for NP0351954 (5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide)

SMILES for NP0351954 (5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide)

INCHI for NP0351954 (5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide)

Structure for NP0351954 (5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide)

3D Structure for NP0351954 (5β,6β-epoxy-20α,24β,25α-trihydroxy-1,3-dioxowitha-2-enolide)