NP-MRD: Showing NP-Card for 12-deacetxyl-12-oxo-19-methdeoxoscalarin (NP0351926)

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Record Information

Version

2.0

Created at

2025-11-23 11:04:56 UTC

Updated at

2025-11-24 01:02:16 UTC

NP-MRD ID

NP0351926

Natural Product DOI

https://doi.org/10.57994/4998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-deacetxyl-12-oxo-19-methdeoxoscalarin

Description

12-deacetxyl-12-oxo-19-methdeoxoscalarin was first documented in 2025 (PMID: 41237174).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302304172D          

 33 37  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
    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  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  0  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 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
 27 26  1  0  0  0  0
 27 19  1  0  0  0  0
 27 28  1  1  0  0  0
 29 27  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END


  Mrv2104 05302304172D          

 33 37  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
    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  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  0  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 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
 27 26  1  0  0  0  0
 27 19  1  0  0  0  0
 27 28  1  1  0  0  0
 29 27  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](OC)OCC1=CC[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC(=O)[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-19,21-22H,7,9-15H2,1-6H3/t17-,18-,19+,21+,22+,24-,25-,26+/m0/s1

> <INCHI_KEY>
AREVENSQWFBNQA-GCPBBYKVSA-N

> <FORMULA>
C26H40O3

> <MOLECULAR_WEIGHT>
400.603

> <EXACT_MASS>
400.297745148

$$$$

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  O   UNK     0      11.462   1.442   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.324  -0.092   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       5.953   0.840   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       5.204  -0.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.994  -1.827   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.454  -1.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.914  -1.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.124  -0.552   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       0.584  -0.575   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.875  -2.088   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.855  -1.124   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206   0.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.543   2.092   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.083   2.115   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874   0.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.623   2.139   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.413   0.817   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       3.664  -0.528   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       5.163   2.162   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.703   2.185   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.452   3.531   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   32                                             
CONECT    3    2    4   14   15                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    6                                                       
CONECT   14    3                                                            
CONECT   15    3   16   17   29                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   19   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   15   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    2   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₃

Average Mass

400.6030 Da

Monoisotopic Mass

400.29775 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](OC)OCC1=CC[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC(=O)[C@]21C

InChI Identifier

InChI=1S/C26H40O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-19,21-22H,7,9-15H2,1-6H3/t17-,18-,19+,21+,22+,24-,25-,26+/m0/s1

InChI Key

AREVENSQWFBNQA-GCPBBYKVSA-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
1D NMR	¹³C NMR Spectrum (1D, 151 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-deacetxyl-12-oxo-19-methdeoxoscalarin (NP0351926)

MOL for NP0351926 (12-deacetxyl-12-oxo-19-methdeoxoscalarin)

3D MOL for NP0351926 (12-deacetxyl-12-oxo-19-methdeoxoscalarin)

3D SDF for NP0351926 (12-deacetxyl-12-oxo-19-methdeoxoscalarin)

3D-SDF for NP0351926 (12-deacetxyl-12-oxo-19-methdeoxoscalarin)

PDB for NP0351926 (12-deacetxyl-12-oxo-19-methdeoxoscalarin)

3D PDB for NP0351926 (12-deacetxyl-12-oxo-19-methdeoxoscalarin)

SMILES for NP0351926 (12-deacetxyl-12-oxo-19-methdeoxoscalarin)

INCHI for NP0351926 (12-deacetxyl-12-oxo-19-methdeoxoscalarin)

Structure for NP0351926 (12-deacetxyl-12-oxo-19-methdeoxoscalarin)

3D Structure for NP0351926 (12-deacetxyl-12-oxo-19-methdeoxoscalarin)