NP-MRD: Showing NP-Card for Achyranthesterone B (NP0331285)

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Record Information

Version

2.0

Created at

2022-12-22 08:37:52 UTC

Updated at

2024-09-03 04:15:13 UTC

NP-MRD ID

NP0331285

Natural Product DOI

https://doi.org/10.57994/0188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Achyranthesterone B

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222209372D          

 38 41  0  0  1  0            999 V2000
   -2.4926    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2411   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0532   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3653   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0074   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.2441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1794    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3416   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1505    0.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8018   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.0317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4741    0.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    3.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7241    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    3.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    4.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    2.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3365    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.0491    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
 22 23  1  0  0  0  0
 21 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  6  0  0  0
  7 34  2  0  0  0  0
  6 35  1  1  0  0  0
  6 36  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
M  END


  Mrv1652312222209372D          

 38 41  0  0  1  0            999 V2000
   -2.4926    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2411   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0532   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3653   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0074   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.2441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1794    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3416   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1505    0.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8018   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.0317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4741    0.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    3.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7241    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    3.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    4.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    2.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3365    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.0491    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
 22 23  1  0  0  0  0
 21 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  6  0  0  0
  7 34  2  0  0  0  0
  6 35  1  1  0  0  0
  6 36  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](C)(CO)CC[C@@H](O)[C@@](O)(CO)[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/C27H44O8/c1-15(13-28)4-5-23(33)26(34,14-29)22-7-9-27(35)17-10-19(30)18-11-20(31)21(32)12-24(18,2)16(17)6-8-25(22,27)3/h10,15-16,18,20-23,28-29,31-35H,4-9,11-14H2,1-3H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1

> <INCHI_KEY>
GIENGDBLKLQHNF-GYVHUXHASA-N

> <FORMULA>
C27H44O8

> <MOLECULAR_WEIGHT>
496.641

> <EXACT_MASS>
496.303618377

$$$$

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      -4.653   0.815   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.660  -0.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.183  -1.811   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.699  -2.082   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.191  -2.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.675  -2.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.682  -3.895   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.834  -3.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.357  -2.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.365  -0.998   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       1.881  -0.727   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       0.888   0.451   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.404   0.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.396  -0.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.068   0.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.873  -1.904   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.504  -3.399   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.089  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.364  -1.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.936  -0.506   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.881   0.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.097  -0.235   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.523   0.345   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.665   1.655   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.826   1.926   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.352   1.715   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.246   3.352   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.191   4.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.611   5.995   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.085   6.205   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.556   7.210   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.975   8.637   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       5.665   4.779   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      -1.205  -5.343   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      -0.159  -2.446   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      -1.151  -1.269   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.628   0.179   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.144  -0.092   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   35   36                                             
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12   36                                             
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   24   25                                             
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   33                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   29                                                            
CONECT   34    7                                                            
CONECT   35    6                                                            
CONECT   36    6   10   37   38                                             
CONECT   37   36                                                            
CONECT   38   36    2                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₈

Average Mass

496.6410 Da

Monoisotopic Mass

496.30362 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CO)CC[C@@H](O)[C@@](O)(CO)[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/C27H44O8/c1-15(13-28)4-5-23(33)26(34,14-29)22-7-9-27(35)17-10-19(30)18-11-20(31)21(32)12-24(18,2)16(17)6-8-25(22,27)3/h10,15-16,18,20-23,28-29,31-35H,4-9,11-14H2,1-3H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1

InChI Key

GIENGDBLKLQHNF-GYVHUXHASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
FAILED_TO_DETECT NMR	[¹³C, ¹³C] NMR Spectrum (2D, 126 MHz, CD3OD, 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, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	1360733632@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
13C_13C NMR	[¹³C, ¹³C] NMR Spectrum (2D, 126 MHz, CD3OD, 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, CD3OD, 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 B (NP0331285)

MOL for NP0331285 (Achyranthesterone B)

3D MOL for NP0331285 (Achyranthesterone B)

3D SDF for NP0331285 (Achyranthesterone B)

3D-SDF for NP0331285 (Achyranthesterone B)

PDB for NP0331285 (Achyranthesterone B)

3D PDB for NP0331285 (Achyranthesterone B)

SMILES for NP0331285 (Achyranthesterone B)

INCHI for NP0331285 (Achyranthesterone B)

Structure for NP0331285 (Achyranthesterone B)

3D Structure for NP0331285 (Achyranthesterone B)