NP-MRD: Showing NP-Card for 12-deacetyl-19-acetoxy-20-methoxyscalarin (NP0351924)

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Record Information

Version

2.0

Created at

2025-11-23 10:55:46 UTC

Updated at

2025-11-24 01:02:15 UTC

NP-MRD ID

NP0351924

Natural Product DOI

https://doi.org/10.57994/4996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-deacetyl-19-acetoxy-20-methoxyscalarin

Description

12-deacetyl-19-acetoxy-20-methoxyscalarin was first documented in 2025 (PMID: 41237174).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302304072D          

 37 41  0  0  1  0            999 V2000
    4.4157    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6125   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0358   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4374   -0.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1979    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    3.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6880   -0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.2705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2109   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -0.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627   -0.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9924    1.8915    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 23  1  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 36 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END


  Mrv2104 05302304072D          

 37 41  0  0  1  0            999 V2000
    4.4157    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6125   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0358   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4374   -0.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1979    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    3.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6880   -0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.2705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2109   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -0.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627   -0.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9924    1.8915    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 23  1  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 36 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](OC(C)=O)O[C@@H](OC)C1=CC[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O5/c1-16(29)32-24-22-17(23(31-7)33-24)9-10-19-27(5)14-11-18-25(2,3)12-8-13-26(18,4)20(27)15-21(30)28(19,22)6/h9,18-24,30H,8,10-15H2,1-7H3/t18-,19-,20+,21+,22+,23+,24+,26-,27-,28+/m0/s1

> <INCHI_KEY>
HINKCQOKHNOQJV-ZFENQDINSA-N

> <FORMULA>
C28H44O5

> <MOLECULAR_WEIGHT>
460.655

> <EXACT_MASS>
460.318874517

$$$$

HEADER    PROTEIN                                 30-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-23         0                                  
HETATM    1  C   UNK     0       8.243   2.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.493   0.864   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.743  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.534  -1.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.073  -1.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.823  -0.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.033   0.887   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       8.283  -0.458   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      10.046   2.047   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.703   3.548   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.831   4.596   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.488   6.097   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.303   4.143   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.462   1.442   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.324  -0.092   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.484  -1.105   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.187  -2.616   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       5.953   0.840   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       5.204  -0.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.994  -1.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.454  -1.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.914  -1.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.124  -0.552   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       0.584  -0.575   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.875  -2.088   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.855  -1.124   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.206   0.747   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.543   2.092   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.083   2.115   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.874   0.793   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.623   2.139   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.413   0.817   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.664  -0.528   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       5.163   2.162   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.703   2.185   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.452   3.531   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   36                                             
CONECT    3    2    4   18   19                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    3                                                            
CONECT   19    3   20   21   33                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   31                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   23   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   19   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35    2   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₅

Average Mass

460.6550 Da

Monoisotopic Mass

460.31887 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](OC(C)=O)O[C@@H](OC)C1=CC[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]21C

InChI Identifier

InChI=1S/C28H44O5/c1-16(29)32-24-22-17(23(31-7)33-24)9-10-19-27(5)14-11-18-25(2,3)12-8-13-26(18,4)20(27)15-21(30)28(19,22)6/h9,18-24,30H,8,10-15H2,1-7H3/t18-,19-,20+,21+,22+,23+,24+,26-,27-,28+/m0/s1

InChI Key

HINKCQOKHNOQJV-ZFENQDINSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glossodoris hikuerensis		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 12-deacetyl-19-acetoxy-20-methoxyscalarin (NP0351924)

MOL for NP0351924 (12-deacetyl-19-acetoxy-20-methoxyscalarin)

3D MOL for NP0351924 (12-deacetyl-19-acetoxy-20-methoxyscalarin)

3D SDF for NP0351924 (12-deacetyl-19-acetoxy-20-methoxyscalarin)

3D-SDF for NP0351924 (12-deacetyl-19-acetoxy-20-methoxyscalarin)

PDB for NP0351924 (12-deacetyl-19-acetoxy-20-methoxyscalarin)

3D PDB for NP0351924 (12-deacetyl-19-acetoxy-20-methoxyscalarin)

SMILES for NP0351924 (12-deacetyl-19-acetoxy-20-methoxyscalarin)

INCHI for NP0351924 (12-deacetyl-19-acetoxy-20-methoxyscalarin)

Structure for NP0351924 (12-deacetyl-19-acetoxy-20-methoxyscalarin)

3D Structure for NP0351924 (12-deacetyl-19-acetoxy-20-methoxyscalarin)