NP-MRD: Showing NP-Card for 16-epi-Austrobuxusin G (NP0353307)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2026-02-20 02:53:17 UTC

Updated at

2026-02-20 04:01:24 UTC

NP-MRD ID

NP0353307

Natural Product DOI

https://doi.org/10.57994/7765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-epi-Austrobuxusin G

Description

16-epi-Austrobuxusin G was first documented in 2020 (PMID: 33016067).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212300052D          

 40 44  0  0  1  0            999 V2000
    3.9082  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6239  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3384  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0529  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7673  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7673  -10.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818  -11.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1963  -11.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1963  -10.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9108  -11.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6644  -11.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2165  -11.6976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6290  -10.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4359  -11.1547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1810  -10.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5222  -11.9751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7685  -12.3107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5609  -13.1092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0558  -13.7693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8319  -13.2121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2544  -12.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4139  -13.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2123  -13.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8804  -13.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4612  -13.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2858  -13.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3139  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7515  -13.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0667  -12.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2038  -11.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8040  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970  -12.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3839  -12.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 20 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  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
 28 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 25 35  1  1  0  0  0
 24 36  1  6  0  0  0
 23 37  1  6  0  0  0
 19 38  1  6  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END


  Mrv2104 03212300052D          

 40 44  0  0  1  0            999 V2000
    3.9082  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6239  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3384  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0529  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7673  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7673  -10.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818  -11.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1963  -11.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1963  -10.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9108  -11.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6644  -11.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2165  -11.6976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6290  -10.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4359  -11.1547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1810  -10.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5222  -11.9751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7685  -12.3107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5609  -13.1092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0558  -13.7693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8319  -13.2121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2544  -12.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4139  -13.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2123  -13.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8804  -13.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4612  -13.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2858  -13.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3139  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7515  -13.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0667  -12.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2038  -11.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8040  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970  -12.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3839  -12.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 20 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  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
 28 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 25 35  1  1  0  0  0
 24 36  1  6  0  0  0
 23 37  1  6  0  0  0
 19 38  1  6  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0353307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=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/C31H46O9/c1-6-7-8-9-10-11-12-13-14-15-20(32)37-18(4)19-16-30(40-27(19)34)25-26(39-25)31(36)22-21(17(2)3)23(38-28(22)35)24(33)29(30,31)5/h18-19,21-26,33,36H,2,6-16H2,1,3-5H3/t18-,19+,21-,22+,23+,24+,25+,26-,29-,30+,31-/m0/s1

> <INCHI_KEY>
FMFRGVZQZUZQFN-BHXSGCEGSA-N

> <FORMULA>
C31H46O9

> <MOLECULAR_WEIGHT>
562.7

> <EXACT_MASS>
562.314183061

$$$$

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       7.295 -21.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.629 -20.547   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.963 -21.317   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.296 -20.547   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.630 -21.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.964 -20.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.297 -21.317   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.631 -20.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.965 -21.317   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.298 -20.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.632 -21.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.966 -20.547   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.966 -19.007   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      23.299 -21.317   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      24.633 -20.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.633 -19.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.967 -21.317   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.374 -20.691   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.404 -21.836   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.174 -20.502   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.680 -20.822   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.205 -19.357   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      30.841 -22.354   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.435 -22.980   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.047 -24.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.971 -25.703   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.419 -24.662   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.208 -23.063   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.506 -24.574   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      33.996 -24.961   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      31.510 -25.749   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      32.594 -25.658   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.134 -25.612   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.319 -27.174   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      27.536 -24.768   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.124 -23.790   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      32.114 -21.486   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      27.634 -23.169   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      26.128 -22.849   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      24.983 -23.879   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24   38                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   20                                                       
CONECT   23   21   24   28   37                                             
CONECT   24   23   19   25   36                                             
CONECT   25   24   26   35                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   26                                                       
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   25                                                            
CONECT   36   24                                                            
CONECT   37   23                                                            
CONECT   38   19   39                                                       
CONECT   39   38   17   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₉

Average Mass

562.7000 Da

Monoisotopic Mass

562.31418 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=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/C31H46O9/c1-6-7-8-9-10-11-12-13-14-15-20(32)37-18(4)19-16-30(40-27(19)34)25-26(39-25)31(36)22-21(17(2)3)23(38-28(22)35)24(33)29(30,31)5/h18-19,21-26,33,36H,2,6-16H2,1,3-5H3/t18-,19+,21-,22+,23+,24+,25+,26-,29-,30+,31-/m0/s1

InChI Key

FMFRGVZQZUZQFN-BHXSGCEGSA-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, 300.0, Chloroform-d, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75.0, Chloroform-d, simulated)	epoynton@sfu.ca	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 16-epi-Austrobuxusin G (NP0353307)

MOL for NP0353307 (16-epi-Austrobuxusin G)

3D MOL for NP0353307 (16-epi-Austrobuxusin G)

3D SDF for NP0353307 (16-epi-Austrobuxusin G)

3D-SDF for NP0353307 (16-epi-Austrobuxusin G)

PDB for NP0353307 (16-epi-Austrobuxusin G)

3D PDB for NP0353307 (16-epi-Austrobuxusin G)

SMILES for NP0353307 (16-epi-Austrobuxusin G)

INCHI for NP0353307 (16-epi-Austrobuxusin G)

Structure for NP0353307 (16-epi-Austrobuxusin G)

3D Structure for NP0353307 (16-epi-Austrobuxusin G)