NP-MRD: Showing NP-Card for Austrobuxusin J (NP0353309)

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Record Information

Version

2.0

Created at

2026-02-20 03:04:08 UTC

Updated at

2026-02-20 04:01:24 UTC

NP-MRD ID

NP0353309

Natural Product DOI

https://doi.org/10.57994/7767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Austrobuxusin J

Description

Austrobuxusin J was first documented in 2020 (PMID: 33016067).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212300162D          

 44 48  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 29 39  1  1  0  0  0
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 23 42  1  6  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END


  Mrv2104 03212300162D          

 44 48  0  0  1  0            999 V2000
    5.2246  -13.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391  -13.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536  -13.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680  -13.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825  -13.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7970  -13.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5114  -13.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259  -13.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404  -13.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6549  -13.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693  -13.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0838  -13.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5127  -13.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2272  -13.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9417  -13.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0353309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H](C)[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/C35H54O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)41-22(4)23-20-34(44-31(23)38)29-30(43-29)35(40)26-25(21(2)3)27(42-32(26)39)28(37)33(34,35)5/h22-23,25-30,37,40H,2,6-20H2,1,3-5H3/t22-,23+,25-,26+,27+,28+,29+,30-,33-,34+,35-/m0/s1

> <INCHI_KEY>
OZXFOGKLROCDLU-VLPLOXDVSA-N

> <FORMULA>
C35H54O9

> <MOLECULAR_WEIGHT>
618.808

> <EXACT_MASS>
618.376783319

$$$$

HEADER    PROTEIN                                 21-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-23         0                                  
HETATM    1  C   UNK     0       9.753 -26.052   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.086 -25.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.420 -26.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.754 -25.282   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.087 -26.052   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.421 -25.282   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.755 -26.052   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.088 -25.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.422 -26.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.756 -25.282   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.089 -26.052   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.423 -25.282   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.757 -26.052   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.090 -25.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.424 -26.052   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.758 -25.282   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      29.758 -23.742   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      31.091 -26.052   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      32.425 -25.282   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.425 -23.742   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.759 -26.052   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.166 -25.426   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.196 -26.571   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.966 -25.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.473 -25.557   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      37.997 -24.092   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      38.633 -27.089   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.227 -27.715   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.839 -29.205   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.763 -30.438   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.212 -29.398   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.000 -27.798   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.298 -29.309   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      41.788 -29.696   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      39.302 -30.484   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      40.386 -30.393   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.926 -30.347   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.111 -31.909   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      35.328 -29.503   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      35.917 -28.525   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      39.906 -26.221   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      35.426 -27.904   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      33.920 -27.584   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      32.775 -28.615   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28   42                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   24                                                       
CONECT   27   25   28   32   41                                             
CONECT   28   27   23   29   40                                             
CONECT   29   28   30   39                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   30                                                       
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   29                                                            
CONECT   40   28                                                            
CONECT   41   27                                                            
CONECT   42   23   43                                                       
CONECT   43   42   21   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₉

Average Mass

618.8080 Da

Monoisotopic Mass

618.37678 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](C)[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/C35H54O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)41-22(4)23-20-34(44-31(23)38)29-30(43-29)35(40)26-25(21(2)3)27(42-32(26)39)28(37)33(34,35)5/h22-23,25-30,37,40H,2,6-20H2,1,3-5H3/t22-,23+,25-,26+,27+,28+,29+,30-,33-,34+,35-/m0/s1

InChI Key

OZXFOGKLROCDLU-VLPLOXDVSA-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	2026-02-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-20	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 Austrobuxusin J (NP0353309)

MOL for NP0353309 (Austrobuxusin J)

3D MOL for NP0353309 (Austrobuxusin J)

3D SDF for NP0353309 (Austrobuxusin J)

3D-SDF for NP0353309 (Austrobuxusin J)

PDB for NP0353309 (Austrobuxusin J)

3D PDB for NP0353309 (Austrobuxusin J)

SMILES for NP0353309 (Austrobuxusin J)

INCHI for NP0353309 (Austrobuxusin J)

Structure for NP0353309 (Austrobuxusin J)

3D Structure for NP0353309 (Austrobuxusin J)