NP-MRD: Showing NP-Card for 9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate (NP0267383)

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Record Information

Version

2.0

Created at

2022-09-08 12:09:09 UTC

Updated at

2022-09-08 12:09:09 UTC

NP-MRD ID

NP0267383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate

Description

9-Acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-7-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate is found in Melia azedarach. 9-Acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-7-yl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515272D          

 46 53  0  0  0  0            999 V2000
   -2.4187   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -2.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    0.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    1.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7156   -0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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  5 33  1  0  0  0  0
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 44 45  1  0  0  0  0
 37 45  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

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 46 88  1  0
M  END


  Mrv1533004231515272D          

 46 53  0  0  0  0            999 V2000
   -2.4187   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -2.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    0.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    1.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    0.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -2.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -2.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -1.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -4.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -5.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -4.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -2.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    0.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -1.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0247   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 17 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
  9 32  1  0  0  0  0
 12 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 37 45  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1C(C)(C(O)C2OCC3(C)C2C1(CO)C(CC3O)OC(=O)C=CC1=CC=CC=C1)C12OC1(C)C1CC2OC2OC=CC12O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O11/c1-18(37)26-31(3,35-23-14-20(32(35,4)46-35)34(41)12-13-42-29(34)45-23)28(40)25-27-30(2,17-43-25)21(38)15-22(33(26,27)16-36)44-24(39)11-10-19-8-6-5-7-9-19/h5-13,20-23,25-29,36,38,40-41H,14-17H2,1-4H3

> <INCHI_KEY>
RCIYJWQVHDPQSQ-UHFFFAOYSA-N

> <FORMULA>
C35H42O11

> <MOLECULAR_WEIGHT>
638.71

> <EXACT_MASS>
638.272712172

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.70169710864805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.6884646913333322

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.657944055546231

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.048815081421308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8033158995384353

> <JCHEM_POLAR_SURFACE_AREA>
164.51

> <JCHEM_REFRACTIVITY>
161.0432

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -4.515  -4.473   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.108  -3.847   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.862  -4.752   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.947  -2.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.193  -1.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.868  -2.794   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.032   0.121   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.278   1.026   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.625   0.748   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.149   2.212   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.609   2.212   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.133   0.748   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.011   1.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.274   0.121   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.519   1.026   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.435  -1.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.189  -2.315   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.404  -3.840   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.832  -4.416   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.045  -3.467   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.048  -5.941   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.476  -6.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.692  -8.042   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.120  -8.618   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -10.142   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.122 -11.091   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.694 -10.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.479  -8.991   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.540  -1.689   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.485  -3.228   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.125  -3.950   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.379  -0.158   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.673  -0.986   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.139   0.459   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.657   0.199   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.803   1.732   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.197   0.168   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.424  -1.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.986  -2.494   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.360  -3.189   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.760  -2.549   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.066  -3.365   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.246  -2.375   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669  -0.947   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.133  -1.055   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.766   0.349   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   29                                                  
CONECT    5    4    6    7   33                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   32                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   17    4   30   32                                             
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29    9   12                                                  
CONECT   33    5   34   35   39                                             
CONECT   34   33   35                                                       
CONECT   35   34   33   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   33   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   37   41   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Value	Source
9-Acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0,.0,]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0,]dodecan-7-yl 3-phenylprop-2-enoic acid	Generator
9-Acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₂O₁₁

Average Mass

638.7100 Da

Monoisotopic Mass

638.27271 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)C1C(C)(C(O)C2OCC3(C)C2C1(CO)C(CC3O)OC(=O)C=CC1=CC=CC=C1)C12OC1(C)C1CC2OC2OC=CC12O

InChI Identifier

InChI=1S/C35H42O11/c1-18(37)26-31(3,35-23-14-20(32(35,4)46-35)34(41)12-13-42-29(34)45-23)28(40)25-27-30(2,17-43-25)21(38)15-22(33(26,27)16-36)44-24(39)11-10-19-8-6-5-7-9-19/h5-13,20-23,25-29,36,38,40-41H,14-17H2,1-4H3

InChI Key

RCIYJWQVHDPQSQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050149 )

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
logP	1.65	ALOGPS
logP	0.69	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	161.04 m³·mol⁻¹	ChemAxon
Polarizability	65.7 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate (NP0267383)

MOL for NP0267383 (9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate)

3D MOL for NP0267383 (9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate)

3D SDF for NP0267383 (9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate)

3D-SDF for NP0267383 (9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate)

PDB for NP0267383 (9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate)

3D PDB for NP0267383 (9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate)

SMILES for NP0267383 (9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate)

INCHI for NP0267383 (9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate)

Structure for NP0267383 (9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate)

3D Structure for NP0267383 (9-acetyl-5,11-dihydroxy-10-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-8-(hydroxymethyl)-4,10-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-7-yl 3-phenylprop-2-enoate)