NP-MRD: Showing NP-Card for Myrcaulone A (NP0352725)

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Record Information

Version

2.0

Created at

2026-02-15 03:53:51 UTC

Updated at

2026-02-15 04:17:46 UTC

NP-MRD ID

NP0352725

Natural Product DOI

https://doi.org/10.57994/7014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myrcaulone A

Description

Myrcaulone A was first documented in 2020 (PMID: 32706260).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03162301062D          

 28 31  0  0  1  0            999 V2000
   -0.8961   -0.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3056    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5114    1.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.0896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2863   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    1.1860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    0.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6664   -0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    1.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.4395    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  1  0  0  0
  4  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 28  1  0  0  0  0
  9 28  1  1  0  0  0
M  END


  Mrv2104 03162301062D          

 28 31  0  0  1  0            999 V2000
   -0.8961   -0.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3056    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5114    1.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.0896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2863   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    1.1860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    0.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6664   -0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    1.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.4395    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  1  0  0  0
  4  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 28  1  0  0  0  0
  9 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0352725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@]([H])(C1(C)C)[C@@]1(CC2)C[C@@H](C(C)C)C2=C(C[C@@](OC)(C(C)=O)C2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-12(2)15-10-21(8-7-14-9-17(21)20(14,4)5)26-16-11-22(25-6,13(3)23)19(24)18(15)16/h12,14-15,17H,7-11H2,1-6H3/t14-,15-,17+,21+,22+/m0/s1

> <INCHI_KEY>
FHMYKHBQGLPBNF-NOBXLTISSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.494

> <EXACT_MASS>
360.23005951

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  H   UNK     0      -1.673  -1.421   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -0.227  -0.892   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.570   0.254   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.484   1.155   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       0.955   2.601   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       0.038   0.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.542   2.052   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.469   0.943   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.666   0.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.401  -1.350   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.955  -1.879   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.930   1.684   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.376   2.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.641   3.731   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.087   4.260   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.459   4.719   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.558   1.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.293  -0.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.654  -1.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.760   0.061   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.711  -1.151   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.235  -0.934   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.065   0.879   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.008   2.418   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.426   0.159   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.082   1.443   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.803   2.805   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.847  -0.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    2    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   12   28                                             
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   26                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23   26                                             
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   17   27                                                  
CONECT   27   26                                                            
CONECT   28   18    9                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₄

Average Mass

360.4940 Da

Monoisotopic Mass

360.23006 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@]([H])(C1(C)C)[C@@]1(CC2)C[C@@H](C(C)C)C2=C(C[C@@](OC)(C(C)=O)C2=O)O1

InChI Identifier

InChI=1S/C22H32O4/c1-12(2)15-10-21(8-7-14-9-17(21)20(14,4)5)26-16-11-22(25-6,13(3)23)19(24)18(15)16/h12,14-15,17H,7-11H2,1-6H3/t14-,15-,17+,21+,22+/m0/s1

InChI Key

FHMYKHBQGLPBNF-NOBXLTISSA-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, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-15	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Myrciaria cauliflora		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 Myrcaulone A (NP0352725)

MOL for NP0352725 (Myrcaulone A)

3D MOL for NP0352725 (Myrcaulone A)

3D SDF for NP0352725 (Myrcaulone A)

3D-SDF for NP0352725 (Myrcaulone A)

PDB for NP0352725 (Myrcaulone A)

3D PDB for NP0352725 (Myrcaulone A)

SMILES for NP0352725 (Myrcaulone A)

INCHI for NP0352725 (Myrcaulone A)

Structure for NP0352725 (Myrcaulone A)

3D Structure for NP0352725 (Myrcaulone A)