NP-MRD: Showing NP-Card for Bistaxascendin A (NP0352025)

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Record Information

Version

2.0

Created at

2025-12-17 02:45:13 UTC

Updated at

2026-01-25 03:35:05 UTC

NP-MRD ID

NP0352025

Natural Product DOI

https://doi.org/10.57994/5098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bistaxascendin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152300032D          

 48 54  0  0  1  0            999 V2000
    4.1364    4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    4.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    4.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    3.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1024    3.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2775    3.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9415   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727    3.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3084    1.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    1.7514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6468    2.4899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5062    2.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1652    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3890    1.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7700    1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6465    3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    3.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    4.7769    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
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 32 31  1  6  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 36 43  1  1  0  0  0
 36 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 27 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END


  Mrv2104 01152300032D          

 48 54  0  0  1  0            999 V2000
    4.1364    4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    4.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    4.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    3.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1024    3.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2775    3.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293    0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971    0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727    3.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3084    1.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    1.7514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6468    2.4899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7559    3.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    2.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1652    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    3.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238    4.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    4.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890    1.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    1.5014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9477    1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6465    3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3054    3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    4.7769    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
  2  4  1  0  0  0  0
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  7  6  1  0  0  0  0
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  8  2  1  0  0  0  0
  8  9  1  6  0  0  0
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 11 12  2  0  0  0  0
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 19 20  2  0  0  0  0
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 22 12  1  0  0  0  0
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 27 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0352025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H]3O[C@H]4[C@H](O[C@]33C=C(C(C)C)C(=O)C(O)=C3[C@@]1(C)CCCC2(C)C)[C@@]1([H])C(C)(C)CCC[C@]1(C)C1=C4C=C(C(C)C)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O6/c1-20(2)22-17-23-27(30(43)28(22)41)39(10)16-12-14-37(7,8)35(39)33-32(23)45-26-18-25-36(5,6)13-11-15-38(25,9)34-31(44)29(42)24(21(3)4)19-40(26,34)46-33/h17,19-21,25-26,32-33,35,44H,11-16,18H2,1-10H3/t25-,26+,32+,33-,35-,38-,39+,40+/m0/s1

> <INCHI_KEY>
YONIHEOPBBSRTQ-RQZTZMQXSA-N

> <FORMULA>
C40H54O6

> <MOLECULAR_WEIGHT>
630.866

> <EXACT_MASS>
630.392039459

$$$$

HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  C   UNK     0       7.721   8.371   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.808   7.094   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.569   6.179   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.688   8.594   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.226   8.499   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.912   7.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.062   5.837   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.525   5.932   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       7.985   5.957   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      12.599   5.742   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.748   4.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.898   3.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.584   1.796   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.121   1.702   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.808   0.323   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.345   0.228   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.957  -0.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.972   2.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.285   4.364   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.136   5.648   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      15.509   2.891   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.361   3.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.674   4.648   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.011   5.686   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.545   4.331   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.775   5.258   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.588   6.786   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.818   7.713   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.630   9.241   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.235   7.111   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.193   2.158   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.732   2.803   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.502   1.876   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.085   2.478   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       3.897   4.007   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.480   4.609   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.250   3.682   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.437   2.153   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.855   1.551   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.303   0.114   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.738   0.290   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.710   5.535   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.127   4.933   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.940   6.462   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.523   7.064   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.170   7.388   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.983   8.917   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10   11                                             
CONECT    8    7    2    9   23                                             
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    7   12   19                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   21                                                  
CONECT   19   18   11   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   12   23   31                                                  
CONECT   23   22    8   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32   44                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   47                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   22   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37   43   44                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   34   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   36                                                            
CONECT   44   36   25   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   27   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₆

Average Mass

630.8660 Da

Monoisotopic Mass

630.39204 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@H]3O[C@H]4[C@H](O[C@]33C=C(C(C)C)C(=O)C(O)=C3[C@@]1(C)CCCC2(C)C)[C@@]1([H])C(C)(C)CCC[C@]1(C)C1=C4C=C(C(C)C)C(=O)C1=O

InChI Identifier

InChI=1S/C40H54O6/c1-20(2)22-17-23-27(30(43)28(22)41)39(10)16-12-14-37(7,8)35(39)33-32(23)45-26-18-25-36(5,6)13-11-15-38(25,9)34-31(44)29(42)24(21(3)4)19-40(26,34)46-33/h17,19-21,25-26,32-33,35,44H,11-16,18H2,1-10H3/t25-,26+,32+,33-,35-,38-,39+,40+/m0/s1

InChI Key

YONIHEOPBBSRTQ-RQZTZMQXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Yunnan Minzu University	Wen-Chao Tu	2025-12-17	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Yunnan Minzu University	Wen-Chao Tu	2025-12-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Yunnan Minzu University	Wen-Chao Tu	2025-12-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Yunnan Minzu University	Wen-Chao Tu	2025-12-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Yunnan Minzu University	Wen-Chao Tu	2025-12-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Yunnan Minzu University	Wen-Chao Tu	2025-12-17	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Yunnan Minzu University	Wen-Chao Tu	2025-12-17	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Yunnan Minzu University	Wen-Chao Tu	2025-12-17	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150.0, CDCl₃, simulated)	[email protected]	South China University of Technology	Wen-Chao Tu	2025-12-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Taxodium Taxodium ascendens		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 Bistaxascendin A (NP0352025)

MOL for NP0352025 (Bistaxascendin A)

3D MOL for NP0352025 (Bistaxascendin A)

3D SDF for NP0352025 (Bistaxascendin A)

3D-SDF for NP0352025 (Bistaxascendin A)

PDB for NP0352025 (Bistaxascendin A)

3D PDB for NP0352025 (Bistaxascendin A)

SMILES for NP0352025 (Bistaxascendin A)

INCHI for NP0352025 (Bistaxascendin A)

Structure for NP0352025 (Bistaxascendin A)

3D Structure for NP0352025 (Bistaxascendin A)