NP-MRD: Showing NP-Card for Achyranthesterone D (NP0331284)

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Record Information

Version

2.0

Created at

2022-12-22 08:32:24 UTC

Updated at

2024-09-03 04:15:13 UTC

NP-MRD ID

NP0331284

Natural Product DOI

https://doi.org/10.57994/0187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Achyranthesterone D

Description

Achyranthesterone D was first documented in 2022 (PMID: 35907654).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222209322D          

 40 43  0  0  1  0            999 V2000
   -0.4335   10.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    9.4440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7925    9.6155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0474   10.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    9.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    8.2178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6416    7.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    6.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    6.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    7.2616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727    6.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    5.6924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2668    5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    5.8639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1452    5.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    4.8719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2829    4.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1296    3.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    5.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    4.0469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9974    3.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    4.4594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1408    5.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    4.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    3.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    4.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    7.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    7.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    8.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4756    7.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    8.6593    0.0000 C   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  1  0  0  0
  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 28 35  1  1  0  0  0
  7 36  2  0  0  0  0
  6 37  1  1  0  0  0
  6 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END


  Mrv1652312222209322D          

 40 43  0  0  1  0            999 V2000
   -0.4335   10.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    9.4440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7925    9.6155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0474   10.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    9.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    8.2178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6416    7.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    6.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    6.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    7.2616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727    6.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    5.6924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2668    5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    5.8639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1452    5.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    4.8719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2829    4.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1296    3.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    5.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    4.0469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9974    3.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    4.4594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1408    5.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    4.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    3.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    4.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    7.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    7.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    8.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4756    7.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    8.6593    0.0000 C   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  1  0  0  0
  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 28 35  1  1  0  0  0
  7 36  2  0  0  0  0
  6 37  1  1  0  0  0
  6 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)OC[C@@]([H])(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O8/c1-16(14-36-15-29)5-6-24(33)27(4,34)23-8-10-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,2)17(18)7-9-26(23,28)3/h11,15-17,19,21-24,31-35H,5-10,12-14H2,1-4H3/t16-,17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
FGPYMJOGYQCMME-UMQUCXETSA-N

> <FORMULA>
C28H44O8

> <MOLECULAR_WEIGHT>
508.652

> <EXACT_MASS>
508.303618377

$$$$

HEADER    PROTEIN                                 22-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-22         0                                  
HETATM    1  O   UNK     0      -0.809  18.773   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.840  17.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.346  17.949   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.822  19.414   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.376  16.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.901  15.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.931  14.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.455  12.731   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.949  12.411   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.918  13.555   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -1.442  12.090   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      -0.412  13.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.064  11.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.967  10.626   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.498  10.150   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.473  10.946   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.004  11.107   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.243   9.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.212   8.468   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.806   9.094   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.528   8.324   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.242   6.991   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.298   9.658   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.862   7.554   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.862   6.014   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.196   8.324   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.529   7.554   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.863   8.324   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.863   9.864   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.197   7.554   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.530   8.324   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.864   7.554   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       9.864   6.014   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      11.198   8.324   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       4.529   9.094   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0      -6.437  14.516   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      -3.425  13.875   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      -2.394  15.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.888  14.699   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.364  16.164   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   37   38                                             
CONECT    7    6    8   36                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12   38                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14    9   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   35                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   28                                                            
CONECT   36    7                                                            
CONECT   37    6                                                            
CONECT   38    6   10   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    2                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₈

Average Mass

508.6520 Da

Monoisotopic Mass

508.30362 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]C(=O)OC[C@@]([H])(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C28H44O8/c1-16(14-36-15-29)5-6-24(33)27(4,34)23-8-10-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,2)17(18)7-9-26(23,28)3/h11,15-17,19,21-24,31-35H,5-10,12-14H2,1-4H3/t16-,17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1

InChI Key

FGPYMJOGYQCMME-UMQUCXETSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
bidentata		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

Not Available

Showing NP-Card for Achyranthesterone D (NP0331284)

MOL for NP0331284 (Achyranthesterone D)

3D MOL for NP0331284 (Achyranthesterone D)

3D SDF for NP0331284 (Achyranthesterone D)

3D-SDF for NP0331284 (Achyranthesterone D)

PDB for NP0331284 (Achyranthesterone D)

3D PDB for NP0331284 (Achyranthesterone D)

SMILES for NP0331284 (Achyranthesterone D)

INCHI for NP0331284 (Achyranthesterone D)

Structure for NP0331284 (Achyranthesterone D)

3D Structure for NP0331284 (Achyranthesterone D)