NP-MRD: Showing NP-Card for Azadirahemiacetal (NP0083894)

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Record Information

Version

2.0

Created at

2022-04-29 04:47:45 UTC

Updated at

2022-04-29 04:47:45 UTC

NP-MRD ID

NP0083894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Azadirahemiacetal

Description

Azadirahemiacetal is found in Azadirachta indica . Based on a literature review very few articles have been published on (1R,2S,3S,5R,7S,9R,10R,14S,15S)-3-(acetyloxy)-5-hydroxy-14-[(1S,4S,6R)-1-hydroxy-8,8-dimethyl-2,7-dioxabicyclo[4.2.0]Octan-4-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11-en-9-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206472D          

 47 52  0  0  1  0            999 V2000
    0.0208   -5.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -4.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4741   -3.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6517   -5.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -3.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2510   -2.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0  0
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  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 46  1  0  0  0  0
 14 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304292206472D          

 47 52  0  0  1  0            999 V2000
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    0.7850   -4.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -5.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -3.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6517   -5.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -3.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2510   -2.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5746   -1.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   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  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 46  1  0  0  0  0
 14 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0083894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]([H])(CO[C@]1(O)C(C)(C)O2)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@@H](C[C@@]2([H])C(C)(C)[C@H](O)C[C@H](OC(C)=O)[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O8/c1-18(35)40-26-15-24-29(3,4)25(37)16-27(41-19(2)36)33(24,9)23-12-13-31(7)21(10-11-22(31)32(23,26)8)20-14-28-34(38,39-17-20)30(5,6)42-28/h11,20-21,23-28,37-38H,10,12-17H2,1-9H3/t20-,21+,23+,24+,25-,26-,27+,28-,31+,32+,33-,34+/m1/s1

> <INCHI_KEY>
KEKUEPNEIZAOPR-UGNDGZGGSA-N

> <FORMULA>
C34H52O8

> <MOLECULAR_WEIGHT>
588.782

> <EXACT_MASS>
588.366218634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.888253375898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5R,7S,9R,10R,14S,15S)-3-(acetyloxy)-5-hydroxy-14-[(1S,4S,6R)-1-hydroxy-8,8-dimethyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-9-yl acetate

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
3.657820824999997

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.624333354661115

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.245995916934005

> <JCHEM_PKA_STRONGEST_BASIC>
-2.963124540411039

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
156.1096

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5R,7S,9R,10R,14S,15S)-3-(acetyloxy)-5-hydroxy-14-[(1S,4S,6R)-1-hydroxy-8,8-dimethyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.039  -9.455   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.465  -8.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.046 -10.301   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.885  -7.448   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.892  -8.295   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.083  -9.823   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       1.382  -5.640   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       4.202  -4.436   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       6.673  -3.431   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.313  -1.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.360   1.096   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.367   2.274   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.875   1.368   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      13.330  -3.613   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.277  -7.687   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.793  -7.416   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.753  -9.135   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10   11                                             
CONECT    6    5    2    7    8                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   12                                                       
CONECT   10    5                                                            
CONECT   11    5   12                                                       
CONECT   12   11    9   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   16   46                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20   21   42                                             
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   29   40                                             
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   27   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   19   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   18   14   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,5R,7S,9R,10R,14S,15S)-3-(Acetyloxy)-5-hydroxy-14-[(1S,4S,6R)-1-hydroxy-8,8-dimethyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-11-en-9-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₂O₈

Average Mass

588.7820 Da

Monoisotopic Mass

588.36622 Da

IUPAC Name

(1R,2S,3S,5R,7S,9R,10R,14S,15S)-3-(acetyloxy)-5-hydroxy-14-[(1S,4S,6R)-1-hydroxy-8,8-dimethyl-2,7-dioxabicyclo[4.2.0]octan-4-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-9-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]([H])(CO[C@]1(O)C(C)(C)O2)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@@H](C[C@@]2([H])C(C)(C)[C@H](O)C[C@H](OC(C)=O)[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C34H52O8/c1-18(35)40-26-15-24-29(3,4)25(37)16-27(41-19(2)36)33(24,9)23-12-13-31(7)21(10-11-22(31)32(23,26)8)20-14-28-34(38,39-17-20)30(5,6)42-28/h11,20-21,23-28,37-38H,10,12-17H2,1-9H3/t20-,21+,23+,24+,25-,26-,27+,28-,31+,32+,33-,34+/m1/s1

InChI Key

KEKUEPNEIZAOPR-UGNDGZGGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Azadirachta indica	Plant	KNApSAcK

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
logP	5.22	ALOGPS
logP	3.66	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	10.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.11 m³·mol⁻¹	ChemAxon
Polarizability	65.89 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052852

Chemspider ID

58826830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163184251

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Azadirahemiacetal (NP0083894)

MOL for NP0083894 (Azadirahemiacetal)

3D MOL for NP0083894 (Azadirahemiacetal)

3D SDF for NP0083894 (Azadirahemiacetal)

3D-SDF for NP0083894 (Azadirahemiacetal)

PDB for NP0083894 (Azadirahemiacetal)

3D PDB for NP0083894 (Azadirahemiacetal)

SMILES for NP0083894 (Azadirahemiacetal)

INCHI for NP0083894 (Azadirahemiacetal)

Structure for NP0083894 (Azadirahemiacetal)

3D Structure for NP0083894 (Azadirahemiacetal)