NP-MRD: Showing NP-Card for 16-epi-Pretoxin (NP0353096)

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Record Information

Version

2.0

Created at

2026-02-17 14:48:22 UTC

Updated at

2026-02-17 16:01:23 UTC

NP-MRD ID

NP0353096

Natural Product DOI

https://doi.org/10.57994/7442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-epi-Pretoxin

Description

16-epi-Pretoxin was first documented in 2020 (PMID: 33016067).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182312012D          

 27 31  0  0  1  0            999 V2000
    0.4348   -0.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    0.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0192    0.1585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3799    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3843    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.9936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4597    1.9258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8013    2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3180    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    1.4663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8243    2.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0498    2.5747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6830    3.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    0.3578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9454   -0.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7099   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    1.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11  2  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 14 16  1  6  0  0  0
 13 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  6  0  0  0
 22 24  2  0  0  0  0
  8 25  1  1  0  0  0
 25 26  1  0  0  0  0
  3 26  1  1  0  0  0
 25 27  2  0  0  0  0
M  END


  Mrv2104 03182312012D          

 27 31  0  0  1  0            999 V2000
    0.4348   -0.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    0.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0192    0.1585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3799    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3843    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.9936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4597    1.9258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8013    2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3180    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    1.4663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8243    2.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0498    2.5747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6830    3.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    0.3578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9454   -0.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7099   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    1.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11  2  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 14 16  1  6  0  0  0
 13 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  6  0  0  0
 22 24  2  0  0  0  0
  8 25  1  1  0  0  0
 25 26  1  0  0  0  0
  3 26  1  1  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0353096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)[C@@H]1C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@@H]3[C@@H]([C@@H](OC3=O)[C@@H](O)[C@@]21C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O8/c1-6(2)9-10-16(23)25-11(9)12(21)17(4)18(13-14(26-13)19(10,17)24)5-8(7(3)20)15(22)27-18/h7-14,20-21,24H,1,5H2,2-4H3/t7-,8-,9-,10+,11+,12+,13+,14-,17-,18+,19-/m0/s1

> <INCHI_KEY>
YZZUQHDYJXWFNG-VVEMGJRMSA-N

> <FORMULA>
C19H24O8

> <MOLECULAR_WEIGHT>
380.393

> <EXACT_MASS>
380.147117733

$$$$

HEADER    PROTEIN                                 18-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-23         0                                  
HETATM    1  O   UNK     0       0.812  -0.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.465   0.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.902   0.296   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.576   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.451   1.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.953   2.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.397   0.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   3.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.858   3.595   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.496   5.126   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   2.316   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.594   0.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.481   2.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.539   4.276   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.093   4.806   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.275   5.793   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.424   1.198   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.870   0.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.631  -0.857   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.192  -2.413   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.098  -1.458   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.821   1.879   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.963   3.158   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.416   1.982   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.449   2.600   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.230   1.076   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.377   3.966   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   25                                                  
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9    2   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   17   23                                             
CONECT   14   13   15   16                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   14                                                       
CONECT   17   13   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22   13                                                       
CONECT   24   22                                                            
CONECT   25    8   26   27                                                  
CONECT   26   25    3                                                       
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₈

Average Mass

380.3930 Da

Monoisotopic Mass

380.14712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@@H]1C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@@H]3[C@@H]([C@@H](OC3=O)[C@@H](O)[C@@]21C)C(C)=C

InChI Identifier

InChI=1S/C19H24O8/c1-6(2)9-10-16(23)25-11(9)12(21)17(4)18(13-14(26-13)19(10,17)24)5-8(7(3)20)15(22)27-18/h7-14,20-21,24H,1,5H2,2-4H3/t7-,8-,9-,10+,11+,12+,13+,14-,17-,18+,19-/m0/s1

InChI Key

YZZUQHDYJXWFNG-VVEMGJRMSA-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, 500.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Austrobuxus carunculatus		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 16-epi-Pretoxin (NP0353096)

MOL for NP0353096 (16-epi-Pretoxin)

3D MOL for NP0353096 (16-epi-Pretoxin)

3D SDF for NP0353096 (16-epi-Pretoxin)

3D-SDF for NP0353096 (16-epi-Pretoxin)

PDB for NP0353096 (16-epi-Pretoxin)

3D PDB for NP0353096 (16-epi-Pretoxin)

SMILES for NP0353096 (16-epi-Pretoxin)

INCHI for NP0353096 (16-epi-Pretoxin)

Structure for NP0353096 (16-epi-Pretoxin)

3D Structure for NP0353096 (16-epi-Pretoxin)