NP-MRD: Showing NP-Card for Toonasonoid B (NP0351905)

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Record Information

Version

2.0

Created at

2025-11-21 04:50:30 UTC

Updated at

2025-11-22 01:03:01 UTC

NP-MRD ID

NP0351905

Natural Product DOI

https://doi.org/10.57994/4976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Toonasonoid B

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272322022D          

 42 47  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  1  0  0  0  0  0  0  0  0  0
    3.4267   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  1  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
    2.0828   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 H   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
   -0.1400    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8497    3.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    4.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 O   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
   -1.6569    0.9082    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
 11  9  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23  7  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 29 27  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
  4 42  2  0  0  0  0
M  END


  Mrv2104 05272322022D          

 42 47  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  1  0  0  0  0  0  0  0  0  0
    3.4267   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  1  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
    2.0828   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 H   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
   -0.1400    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8497    3.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    4.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 O   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
   -1.6569    0.9082    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
 11  9  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23  7  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 29 27  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
  4 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@@]3(C)[C@@H](C[C@H]4O[C@@]34[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1([H])C(C)(C)C(=O)C=C[C@]21C)C1=C[C@@H](OC)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O9/c1-15(32)37-23-24-27(3,4)20(34)10-11-28(24,5)19-9-12-29(6)18(17-13-22(36-8)39-26(17)35)14-21-31(29,40-21)30(19,7)25(23)38-16(2)33/h10-11,13,18-19,21-25H,9,12,14H2,1-8H3/t18-,19+,21+,22-,23+,24-,25+,28+,29-,30-,31+/m0/s1

> <INCHI_KEY>
LWRNJFGUMBETES-RNBLYGTBSA-N

> <FORMULA>
C31H40O9

> <MOLECULAR_WEIGHT>
556.652

> <EXACT_MASS>
556.267232868

$$$$

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  O   UNK     0       6.397  -3.033   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.052  -4.292   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.536  -4.020   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.927  -5.659   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.365  -2.491   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.888  -3.939   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.895  -5.117   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.404  -4.210   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.254  -1.292   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.827   1.312   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       3.311   1.583   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       4.304   2.761   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.788   3.032   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.795   1.854   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.123   3.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.318   0.406   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.529  -1.120   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.102  -0.539   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.172   0.325   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.256   1.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.689   3.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.261   4.499   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.536   5.364   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.586   6.903   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.944   7.629   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.752   4.418   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.229   2.970   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.093   1.695   0.000  0.00  0.00           O+0
HETATM   42  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   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   23                                             
CONECT    8    7                                                            
CONECT    9    7    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21    7   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   21   30   31                                             
CONECT   30   29   31                                                       
CONECT   31   29   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40                                                            
CONECT   42    4                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₉

Average Mass

556.6520 Da

Monoisotopic Mass

556.26723 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@]3(C)[C@@H](C[C@H]4O[C@@]34[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1([H])C(C)(C)C(=O)C=C[C@]21C)C1=C[C@@H](OC)OC1=O

InChI Identifier

InChI=1S/C31H40O9/c1-15(32)37-23-24-27(3,4)20(34)10-11-28(24,5)19-9-12-29(6)18(17-13-22(36-8)39-26(17)35)14-21-31(29,40-21)30(19,7)25(23)38-16(2)33/h10-11,13,18-19,21-25H,9,12,14H2,1-8H3/t18-,19+,21+,22-,23+,24-,25+,28+,29-,30-,31+/m0/s1

InChI Key

LWRNJFGUMBETES-RNBLYGTBSA-N

Experimental Spectra

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

Not Available

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 B (NP0351905)

MOL for NP0351905 (Toonasonoid B)

3D MOL for NP0351905 (Toonasonoid B)

3D SDF for NP0351905 (Toonasonoid B)

3D-SDF for NP0351905 (Toonasonoid B)

PDB for NP0351905 (Toonasonoid B)

3D PDB for NP0351905 (Toonasonoid B)

SMILES for NP0351905 (Toonasonoid B)

INCHI for NP0351905 (Toonasonoid B)

Structure for NP0351905 (Toonasonoid B)

3D Structure for NP0351905 (Toonasonoid B)