NP-MRD: Showing NP-Card for 1alpha,2alpha-epoxy-17beta-hydroxyazadiradione (NP0024635)

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Record Information

Version

2.0

Created at

2021-06-19 16:57:42 UTC

Updated at

2021-06-29 23:49:05 UTC

NP-MRD ID

NP0024635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1alpha,2alpha-epoxy-17beta-hydroxyazadiradione

Provided By

JEOL Database JEOL Logo

Description

1Alpha,2alpha-Epoxy-17beta-hydroxyazadiradione is also known as 1α,2α-epoxy-17β-hydroxyazadiradione. 1alpha,2alpha-epoxy-17beta-hydroxyazadiradione is found in neem seed oil. 1alpha,2alpha-epoxy-17beta-hydroxyazadiradione was first documented in 2002 (PMID: 12193026). Based on a literature review very few articles have been published on 1alpha,2alpha-Epoxy-17beta-hydroxyazadiradione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118573D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192118573D          

 69 74  0  0  0  0            999 V2000
   -4.0141   -2.7337   -4.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -2.5295   -2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233   -3.0787   -2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -1.6452   -2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -1.3469   -0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5820   -0.1804   -0.5965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0552    1.1175   -1.2520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1412    2.2413   -1.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0128    2.4492   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    1.8548   -2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    3.6064   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508    4.6060   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    3.7458   -2.0017 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1400    2.7403   -1.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2092    0.6902   -0.3331 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7077   -0.5174   -0.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2922   -1.7929   -0.8255 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4271   -1.6097   -2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -2.1247   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -3.4464   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -4.1078   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -5.3259   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -3.0843   -0.3508 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3583   -3.0199    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.4233   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.7994   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -3.4122   -1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -4.3765   -2.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -4.3865   -2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -1.0129   -0.1356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2701   -0.9921    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C(C(=O)[C@]3([H])O[C@]3([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])OC([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O7/c1-14(29)34-20-12-17-24(2,3)22(31)21-23(35-21)27(17,6)16-7-9-25(4)18(26(16,20)5)11-19(30)28(25,32)15-8-10-33-13-15/h8,10-11,13,16-17,20-21,23,32H,7,9,12H2,1-6H3/t16-,17-,20+,21-,23-,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
HEXOJOUVBWMVKD-NYRHLYKRSA-N

> <FORMULA>
C28H34O7

> <MOLECULAR_WEIGHT>
482.573

> <EXACT_MASS>
482.230453435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.87407280668541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,5R,8R,10R,11R,15S,16R)-15-(furan-3-yl)-15-hydroxy-2,7,7,11,16-pentamethyl-6,14-dioxo-4-oxapentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadec-12-en-10-yl acetate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.6235382960000035

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.140335873090322

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.653560397164918

> <JCHEM_PKA_STRONGEST_BASIC>
-2.874744913057436

> <JCHEM_POLAR_SURFACE_AREA>
106.34

> <JCHEM_REFRACTIVITY>
125.39179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5R,8R,10R,11R,15S,16R)-15-(furan-3-yl)-15-hydroxy-2,7,7,11,16-pentamethyl-6,14-dioxo-4-oxapentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadec-12-en-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 74  0  0  0  0  0  0  0  0999 V2000
   -4.0141   -2.7337   -4.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -2.5295   -2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233   -3.0787   -2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -1.6452   -2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -1.3469   -0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5820   -0.1804   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    1.1175   -1.2520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1412    2.2413   -1.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0128    2.4492   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    1.8548   -2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    3.6064   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2073   -0.8213   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -2.5252   -2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -1.3421   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3919   -0.5358    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.014  -2.734  -4.123  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.314  -2.530  -2.671  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.223  -3.079  -2.066  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.430  -1.645  -2.135  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.585  -1.347  -0.725  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.582  -0.180  -0.597  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.055   1.117  -1.252  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.141   2.241  -1.418  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.013   2.449  -0.164  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.091   1.855  -2.580  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.551   3.606  -1.813  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.251   4.606  -1.959  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.090   3.746  -2.002  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.457   2.745  -2.821  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.140   2.740  -1.425  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.688   1.572  -0.611  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.854   2.100   0.832  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.676   0.353  -0.725  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.209   0.690  -0.333  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.708  -0.517  -0.078  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.292  -1.793  -0.826  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.427  -1.610  -2.360  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.160  -2.125  -0.468  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.386  -3.446  -0.381  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.070  -4.108  -0.463  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.038  -5.326  -0.500  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.060  -3.084  -0.351  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.358  -3.020   1.057  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.312  -3.423  -1.105  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.589  -2.799  -0.949  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.442  -3.412  -1.835  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.787  -4.377  -2.526  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.507  -4.386  -2.078  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.175  -1.013  -0.136  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.270  -0.992   1.413  0.00  0.00           C+0
HETATM   36  H   UNK     0      -4.719  -3.458  -4.541  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.001  -3.127  -4.240  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.125  -1.788  -4.660  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.995  -2.221  -0.203  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.515  -0.477  -1.088  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.832  -0.016   0.455  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.808   0.826  -2.285  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.545   1.536   0.120  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.778   3.216  -0.338  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.432   2.788   0.696  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.849   2.629  -2.753  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.539   1.736  -3.519  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.625   0.921  -2.380  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.736   4.764  -2.114  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.171   3.105  -1.110  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.903   2.147   1.369  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.544   1.509   1.432  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.239   3.127   0.837  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.627   0.192  -1.810  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.236   1.278  -1.147  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.165   1.332   0.551  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.739  -0.244  -0.333  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.715  -0.696   1.004  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.207  -0.821  -2.767  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.161  -2.525  -2.902  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.454  -1.342  -2.635  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.288  -3.979  -0.134  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.724  -3.895   1.288  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.848  -2.000  -0.268  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.487  -3.288  -2.080  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.864  -5.126  -2.539  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.360  -2.006   1.823  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.392  -0.536   1.878  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.147  -0.461   1.781  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   34   39                                             
CONECT    6    7    5   40   41                                             
CONECT    7   16    6    8   42                                             
CONECT    8    9   10   11    7                                             
CONECT    9    8   43   44   45                                             
CONECT   10    8   46   47   48                                             
CONECT   11   12    8   13                                                  
CONECT   12   11                                                            
CONECT   13   14   15   11   49                                             
CONECT   14   13   15                                                       
CONECT   15   16   14   13   50                                             
CONECT   16   17    7   18   15                                             
CONECT   17   16   51   52   53                                             
CONECT   18   34   16   19   54                                             
CONECT   19   20   18   55   56                                             
CONECT   20   21   19   57   58                                             
CONECT   21   20   27   22   23                                             
CONECT   22   21   59   60   61                                             
CONECT   23   21   24   34                                                  
CONECT   24   23   25   62                                                  
CONECT   25   27   26   24                                                  
CONECT   26   25                                                            
CONECT   27   21   25   29   28                                             
CONECT   28   27   63                                                       
CONECT   29   27   33   30                                                  
CONECT   30   31   29   64                                                  
CONECT   31   32   30   65                                                  
CONECT   32   33   31                                                       
CONECT   33   29   32   66                                                  
CONECT   34   18   35    5   23                                             
CONECT   35   34   67   68   69                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   33                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

RDKit          3D

69 74  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0
  4  2  1  0
 13 11  1  0
  2  1  1  0
 34 23  1  0
  2  3  2  0
 24 62  1  0
 18 54  1  6
 20 57  1  0
 20 58  1  0
 19 55  1  0
 19 56  1  0
  7 42  1  6
  6 40  1  0
  6 41  1  0
 15 50  1  6
 13 49  1  6
 17 51  1  0
 17 52  1  0
 17 53  1  0
  5 39  1  1
 22 59  1  0
 22 60  1  0
 22 61  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 33 66  1  0
 31 65  1  0
 30 64  1  0
 28 63  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
1a,2a-Epoxy-17b-hydroxyazadiradione	Generator
1Α,2α-epoxy-17β-hydroxyazadiradione	Generator
(1R,2R,3R,5R,8R,10R,11R,15S,16R)-15-(Furan-3-yl)-15-hydroxy-2,7,7,11,16-pentamethyl-6,14-dioxo-4-oxapentacyclo[9.7.0.0,.0,.0,]octadec-12-en-10-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₄O₇

Average Mass

482.5730 Da

Monoisotopic Mass

482.23045 Da

IUPAC Name

(1R,2R,3R,5R,8R,10R,11R,15S,16R)-15-(furan-3-yl)-15-hydroxy-2,7,7,11,16-pentamethyl-6,14-dioxo-4-oxapentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadec-12-en-10-yl acetate

Traditional Name

(1R,2R,3R,5R,8R,10R,11R,15S,16R)-15-(furan-3-yl)-15-hydroxy-2,7,7,11,16-pentamethyl-6,14-dioxo-4-oxapentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadec-12-en-10-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C(C(=O)[C@]3([H])O[C@]3([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])OC([H])=C1[H]

InChI Identifier

InChI=1S/C28H34O7/c1-14(29)34-20-12-17-24(2,3)22(31)21-23(35-21)27(17,6)16-7-9-25(4)18(26(16,20)5)11-19(30)28(25,32)15-8-10-33-13-15/h8,10-11,13,16-17,20-21,23,32H,7,9,12H2,1-6H3/t16-,17-,20+,21-,23-,25+,26+,27+,28-/m0/s1

InChI Key

HEXOJOUVBWMVKD-NYRHLYKRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
neem seed oil	JEOL database	Hallur, G., et al, J. Nat. Prod. 65, 1177 (2002)

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	4.09	ALOGPS
logP	3.62	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.39 m³·mol⁻¹	ChemAxon
Polarizability	50.87 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

Chemspider ID

552403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636665

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hallur G, Sivramakrishnan A, Bhat SV: Three new tetranortriterpenoids from neem seed oil. J Nat Prod. 2002 Aug;65(8):1177-9. doi: 10.1021/np0105174. [PubMed:12193026 ]
Hallur, G., et al. (2002). Hallur, G., et al, J. Nat. Prod. 65, 1177 (2002). J. Nat. Prod..

Showing NP-Card for 1alpha,2alpha-epoxy-17beta-hydroxyazadiradione (NP0024635)

MOL for NP0024635 (1alpha,2alpha-epoxy-17beta-hydroxyazadiradione)

3D MOL for NP0024635 (1alpha,2alpha-epoxy-17beta-hydroxyazadiradione)

3D SDF for NP0024635 (1alpha,2alpha-epoxy-17beta-hydroxyazadiradione)

3D-SDF for NP0024635 (1alpha,2alpha-epoxy-17beta-hydroxyazadiradione)

PDB for NP0024635 (1alpha,2alpha-epoxy-17beta-hydroxyazadiradione)

3D PDB for NP0024635 (1alpha,2alpha-epoxy-17beta-hydroxyazadiradione)

SMILES for NP0024635 (1alpha,2alpha-epoxy-17beta-hydroxyazadiradione)

INCHI for NP0024635 (1alpha,2alpha-epoxy-17beta-hydroxyazadiradione)

Structure for NP0024635 (1alpha,2alpha-epoxy-17beta-hydroxyazadiradione)

3D Structure for NP0024635 (1alpha,2alpha-epoxy-17beta-hydroxyazadiradione)