NP-MRD: Showing NP-Card for afzelone A (NP0030882)

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Record Information

Version

2.0

Created at

2021-06-19 22:07:14 UTC

Updated at

2021-06-29 23:59:08 UTC

NP-MRD ID

NP0030882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

afzelone A

Provided By

JEOL Database JEOL Logo

Description

afzelone A is found in Ochna afzelii. afzelone A was first documented in 2003 (Pegnyemb, D. E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100073D          

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M  END


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M  END
> <DATABASE_ID>
NP0030882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C(C(O[H])=C3C(O[C@]([H])(C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])[C@@]3([H])C(=O)C3=C([H])C([H])=C(O[H])C([H])=C3O[H])=C2[H])C(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O9/c1-38-19-9-4-16(5-10-19)31-28(29(36)20-11-8-18(33)12-21(20)34)27-25(40-31)14-24-26(30(27)37)22(35)13-23(39-24)15-2-6-17(32)7-3-15/h2-12,14,23,28,31-34,37H,13H2,1H3/t23-,28-,31-/m1/s1

> <INCHI_KEY>
YBNWSGJTIRDUAL-MRLTYDNFSA-N

> <FORMULA>
C31H24O9

> <MOLECULAR_WEIGHT>
540.524

> <EXACT_MASS>
540.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22002353456999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S,12R)-6-(2,4-dihydroxybenzoyl)-8-hydroxy-12-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,7-trien-10-one

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.823219913333332

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.457085040985934

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.673906690839645

> <JCHEM_PKA_STRONGEST_BASIC>
-4.57380868420061

> <JCHEM_POLAR_SURFACE_AREA>
142.74999999999997

> <JCHEM_REFRACTIVITY>
143.69249999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S,12R)-6-(2,4-dihydroxybenzoyl)-8-hydroxy-12-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,7-trien-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.563  -0.129  -9.352  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.445  -0.038  -8.353  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.087  -0.389  -7.081  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.114  -0.300  -6.139  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.888  -0.626  -4.800  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.377  -1.054  -4.379  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.669  -1.370  -2.923  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.513  -1.902  -2.258  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.442  -1.390  -0.990  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.240  -1.814   0.055  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.069  -1.201   1.296  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.147  -0.152   1.450  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.638   0.269   0.367  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.526   1.303   0.443  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.491  -0.375  -0.846  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.146  -0.113  -2.158  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.661  -0.088  -2.100  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.328  -1.086  -1.810  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.402   1.153  -2.473  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.805   2.419  -2.413  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.522   3.555  -2.802  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.834   3.429  -3.245  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.490   4.565  -3.615  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.452   2.186  -3.296  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.738   1.056  -2.901  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.418  -0.133  -2.962  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.069   0.521   2.759  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.726   1.445   2.923  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.034   0.073   3.818  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.305  -1.412   3.616  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.267  -1.924   4.672  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.770  -2.537   5.834  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.642  -2.990   6.826  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.012  -2.829   6.666  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.825  -3.287   7.659  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.529  -2.220   5.528  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.657  -1.766   4.535  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.866  -1.656   2.315  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.407  -1.139  -5.328  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.176  -0.811  -6.669  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.118   0.176 -10.304  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.917  -1.159  -9.464  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.392   0.554  -9.139  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.103   0.027  -6.453  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.709  -0.544  -4.091  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.404  -2.186  -2.896  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.964  -2.610  -0.086  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.523   1.643   1.368  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.723   0.791  -2.604  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.794   2.561  -2.042  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.060   4.537  -2.753  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.396   4.330  -3.878  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.479   2.076  -3.629  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.886  -0.805  -2.477  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.590   0.255   4.803  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.943   0.676   3.719  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.373  -1.993   3.686  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.700  -2.669   5.977  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.253  -3.466   7.721  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.748  -3.124   7.404  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.598  -2.091   5.395  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.070  -1.291   3.648  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.404  -1.466  -5.034  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.005  -0.896  -7.364  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    4   40    2                                                  
CONECT    4    5    3   44                                                  
CONECT    5    6    4   45                                                  
CONECT    6    5   39    7                                                  
CONECT    7   16    8    6   46                                             
CONECT    8    7    9                                                       
CONECT    9   15   10    8                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   38                                                  
CONECT   12   13   11   27                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   48                                                       
CONECT   15   13    9   16                                                  
CONECT   16    7   15   17   49                                             
CONECT   17   19   18   16                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21   50                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   52                                                       
CONECT   24   22   25   53                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25   54                                                       
CONECT   27   28   12   29                                                  
CONECT   28   27                                                            
CONECT   29   30   27   55   56                                             
CONECT   30   31   38   29   57                                             
CONECT   31   32   30   37                                                  
CONECT   32   31   33   58                                                  
CONECT   33   32   34   59                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   60                                                       
CONECT   36   34   37   61                                                  
CONECT   37   36   31   62                                                  
CONECT   38   11   30                                                       
CONECT   39   40    6   63                                                  
CONECT   40    3   39   64                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47   10                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

RDKit          3D

64 69  0  0  0  0  0  0  0  0999 V2000
   -0.5630   -0.1289   -9.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -0.0382   -8.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   -0.3893   -7.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -0.2996   -6.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -0.6256   -4.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.0537   -4.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -1.3699   -2.9234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5132   -1.9023   -2.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -1.3898   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.8141    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.2011    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -0.1524    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    0.2691    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5223    3.5546   -2.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341    3.4294   -3.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896    4.5654   -3.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    2.1864   -3.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377    1.0561   -2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178   -0.1333   -2.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.5211    2.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.4449    2.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    0.0726    3.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -1.4119    3.6161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2674   -1.9235    4.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -2.5369    5.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -2.9895    6.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -2.8293    6.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -3.2870    7.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -2.2203    5.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -1.7659    4.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -1.6560    2.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -1.1391   -5.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.8109   -6.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    0.1756  -10.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -1.1592   -9.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.5537   -9.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.0272   -6.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -0.5436   -4.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -2.1862   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -2.6097   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227    1.6427    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.7909   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    2.5605   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    4.5373   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    4.3301   -3.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4789    2.0759   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -0.8054   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.2551    4.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3731   -1.9930    3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -2.6691    5.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -3.4663    7.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -3.1244    7.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -2.0906    5.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.2906    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -1.4661   -5.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.8957   -7.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  2  0
 12 13  1  0
 32 33  1  0
 30 31  1  0
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 27 28  2  0
 36 37  2  0
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  6  5  2  0
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  8  9  1  0
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  5 45  1  0
  4 44  1  0
 40 64  1  0
 39 63  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 35 60  1  0
 20 50  1  0
 21 51  1  0
 24 53  1  0
 26 54  1  0
 23 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₄O₉

Average Mass

540.5240 Da

Monoisotopic Mass

540.14203 Da

IUPAC Name

(5S,6S,12R)-6-(2,4-dihydroxybenzoyl)-8-hydroxy-12-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,7-trien-10-one

Traditional Name

(5S,6S,12R)-6-(2,4-dihydroxybenzoyl)-8-hydroxy-12-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,7-trien-10-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C(C(O[H])=C3C(O[C@]([H])(C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])[C@@]3([H])C(=O)C3=C([H])C([H])=C(O[H])C([H])=C3O[H])=C2[H])C(=O)C1([H])[H]

InChI Identifier

InChI=1S/C31H24O9/c1-38-19-9-4-16(5-10-19)31-28(29(36)20-11-8-18(33)12-21(20)34)27-25(40-31)14-24-26(30(27)37)22(35)13-23(39-24)15-2-6-17(32)7-3-15/h2-12,14,23,28,31-34,37H,13H2,1H3/t23-,28-,31-/m1/s1

InChI Key

YBNWSGJTIRDUAL-MRLTYDNFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Ochna afzelii	JEOL database	Pegnyemb, D. E., et al, Phytochemistry 64, 661 (2003)

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	4.86	ALOGPS
logP	5.82	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.67	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	143.69 m³·mol⁻¹	ChemAxon
Polarizability	57.22 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Pegnyemb, D. E., et al. (2003). Pegnyemb, D. E., et al, Phytochemistry 64, 661 (2003). Phytochem..

Showing NP-Card for afzelone A (NP0030882)

MOL for NP0030882 (afzelone A)

3D MOL for NP0030882 (afzelone A)

3D SDF for NP0030882 (afzelone A)

3D-SDF for NP0030882 (afzelone A)

PDB for NP0030882 (afzelone A)

3D PDB for NP0030882 (afzelone A)

SMILES for NP0030882 (afzelone A)

INCHI for NP0030882 (afzelone A)

Structure for NP0030882 (afzelone A)

3D Structure for NP0030882 (afzelone A)