NP-MRD: Showing NP-Card for 8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid (NP0351609)

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Record Information

Version

2.0

Created at

2025-09-30 18:46:12 UTC

Updated at

2025-10-01 01:00:49 UTC

NP-MRD ID

NP0351609

Natural Product DOI

https://doi.org/10.57994/4667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid

Description

8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid was first documented in 2024 (PMID: 39303767).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04062311572D          

 26 31  0  0  1  0            999 V2000
    2.3717    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0278    2.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  6  8  1  6  0  0  0
  9  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  6  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  END


  Mrv2104 04062311572D          

 26 31  0  0  1  0            999 V2000
    2.3717    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0278    2.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  6  8  1  6  0  0  0
  9  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  6  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@@]33O[C@H]3[C@@]4([H])[C@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15+,18-,19+,20+/m1/s1

> <INCHI_KEY>
SOVOCMGDFRGRKF-DMCAJMFUSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

$$$$

HEADER    PROTEIN                                 06-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-23         0                                  
HETATM    1  C   UNK     0       4.427   3.749   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.889  -0.054   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.374  -0.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.858  -0.596   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       4.897   1.123   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.919   4.655   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.179   4.152   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.544   3.811   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0       6.936   2.843   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       7.929   1.666   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.932   0.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.446   1.402   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9   26                                             
CONECT    3    2    4   20   21                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    6                                                       
CONECT    9    6    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   13   14   18                                             
CONECT   13   12   11                                                       
CONECT   14   12    7   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17                                                            
CONECT   20    3                                                            
CONECT   21    3   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₄

Average Mass

330.4240 Da

Monoisotopic Mass

330.18311 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@@]33O[C@H]3[C@@]4([H])[C@]1(C)CCCC2(C)C

InChI Identifier

InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15+,18-,19+,20+/m1/s1

InChI Key

SOVOCMGDFRGRKF-DMCAJMFUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Suregada procera		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

DOI: 10.1016/j.fitote.2024.106217

Showing NP-Card for 8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid (NP0351609)

MOL for NP0351609 (8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid)

3D MOL for NP0351609 (8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid)

3D SDF for NP0351609 (8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid)

3D-SDF for NP0351609 (8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid)

PDB for NP0351609 (8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid)

3D PDB for NP0351609 (8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid)

SMILES for NP0351609 (8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid)

INCHI for NP0351609 (8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid)

Structure for NP0351609 (8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid)

3D Structure for NP0351609 (8,14β:11,12α-diepoxy-13(15)-abietane-16,12-olid)