NP-MRD: Showing NP-Card for Toonasonoid A (NP0351904)

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Record Information

Version

2.0

Created at

2025-11-21 04:45:17 UTC

Updated at

2025-11-22 01:02:58 UTC

NP-MRD ID

NP0351904

Natural Product DOI

https://doi.org/10.57994/4975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Toonasonoid A

Description

Toonasonoid A was first documented in 2025 (PMID: 41183619).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272321572D          

 34 39  0  0  1  0            999 V2000
    5.2038   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9585   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7431   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6017    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3547   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2667    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    3.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    2.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 33  2  0  0  0  0
  4 34  2  0  0  0  0
M  END


  Mrv2104 05272321572D          

 34 39  0  0  1  0            999 V2000
    5.2038   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9585   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7431   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6017    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3547   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2667    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    3.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    2.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 33  2  0  0  0  0
  4 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(=O)[C@]3(C)C(=CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]345)C3=C[C@@H](OC)OC3=O)[C@@]1(C)C=CC(=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O6/c1-23(2)17-13-19(29)26(5)16(24(17,3)9-8-18(23)28)7-10-25(4)15(12-20-27(25,26)33-20)14-11-21(31-6)32-22(14)30/h7-9,11,15,17,20-21H,10,12-13H2,1-6H3/t15-,17-,20+,21-,24+,25-,26-,27+/m0/s1

> <INCHI_KEY>
OKVIRCATWKTWDK-WNHVBRSSSA-N

> <FORMULA>
C27H32O6

> <MOLECULAR_WEIGHT>
452.547

> <EXACT_MASS>
452.21988875

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       9.714  -1.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.382  -0.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.852  -2.124   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.375   0.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.852   1.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.336   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.343   1.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.820   2.489   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.866  -0.407   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       7.389  -1.856   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       5.873  -1.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.254  -1.292   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.827   1.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.304   2.761   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.788   3.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.795   1.854   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.123   3.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.318   0.406   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.529  -1.120   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.102  -0.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.172   0.325   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.256   1.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.689   3.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.229   2.970   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.752   4.418   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.231   4.846   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.600   6.342   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.536   5.364   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.261   4.499   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.187   5.023   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.365  -2.491   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.891   0.228   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   15                                             
CONECT    8    7                                                            
CONECT    9    7    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   13   21   22                                             
CONECT   21   20   22                                                       
CONECT   22   20   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   18   25                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   25   32                                                  
CONECT   32   31                                                            
CONECT   33   12                                                            
CONECT   34    4                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₆

Average Mass

452.5470 Da

Monoisotopic Mass

452.21989 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(=O)[C@]3(C)C(=CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]345)C3=C[C@@H](OC)OC3=O)[C@@]1(C)C=CC(=O)C2(C)C

InChI Identifier

InChI=1S/C27H32O6/c1-23(2)17-13-19(29)26(5)16(24(17,3)9-8-18(23)28)7-10-25(4)15(12-20-27(25,26)33-20)14-11-21(31-6)32-22(14)30/h7-9,11,15,17,20-21H,10,12-13H2,1-6H3/t15-,17-,20+,21-,24+,25-,26-,27+/m0/s1

InChI Key

OKVIRCATWKTWDK-WNHVBRSSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	shiqq89@foxmail.com	NWAFU	SHI Qiangqiang	2025-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	shiqq89@foxmail.com	NWAFU	SHI Qiangqiang	2025-11-21	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	shiqq89@foxmail.com	NWAFU	SHI Qiangqiang	2025-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	shiqq89@foxmail.com	NWAFU	SHI Qiangqiang	2025-11-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	shiqq89@foxmail.com	NWAFU	SHI Qiangqiang	2025-11-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	shiqq89@foxmail.com	NWAFU	SHI Qiangqiang	2025-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	shiqq89@foxmail.com	NWAFU	SHI Qiangqiang	2025-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	shiqq89@foxmail.com	NWAFU	SHI Qiangqiang	2025-11-21	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, CDCl₃, simulated)	shiqq89@foxmail.com	NWAFU	SHI Qiangqiang	2025-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, CDCl₃, simulated)	shiqq89@foxmail.com	NWAFU	SHI Qiangqiang	2025-11-21	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Toona ciliata		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

DOI: 10.1016/j.fitote.2025.106962

Showing NP-Card for Toonasonoid A (NP0351904)

MOL for NP0351904 (Toonasonoid A)

3D MOL for NP0351904 (Toonasonoid A)

3D SDF for NP0351904 (Toonasonoid A)

3D-SDF for NP0351904 (Toonasonoid A)

PDB for NP0351904 (Toonasonoid A)

3D PDB for NP0351904 (Toonasonoid A)

SMILES for NP0351904 (Toonasonoid A)

INCHI for NP0351904 (Toonasonoid A)

Structure for NP0351904 (Toonasonoid A)

3D Structure for NP0351904 (Toonasonoid A)