NP-MRD: Showing NP-Card for abutilin B (NP0039358)

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Record Information

Version

2.0

Created at

2021-06-20 21:48:48 UTC

Updated at

2021-06-30 00:12:39 UTC

NP-MRD ID

NP0039358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

abutilin B

Provided By

JEOL Database JEOL Logo

Description

abutilin B is found in Abutilon pakistanicum. abutilin B was first documented in 2010 (Ali, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123483D          

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M  END


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  6  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0039358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC2=C([H])C3=C(C(O[H])=C2[H])C(=O)C(O[H])=C(O3)C2=C([H])C([H])=C(O[C@@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H24O12/c30-16-6-1-14(2-7-16)3-10-22(33)39-18-11-19(31)23-21(12-18)41-28(26(36)25(23)35)15-4-8-17(9-5-15)40-29-27(37)24(34)20(32)13-38-29/h1-12,20,24,27,29-32,34,36-37H,13H2/b10-3+/t20-,24-,27+,29-/m1/s1

> <INCHI_KEY>
ABZMUZZABOPBLE-QTEDIFBRSA-N

> <FORMULA>
C29H24O12

> <MOLECULAR_WEIGHT>
564.499

> <EXACT_MASS>
564.126776213

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
57.61409997154223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-4H-chromen-7-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.0221579163333328

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.93090065038522

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.703779949594878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985036382217

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
142.61179999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)chromen-7-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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 21 51  1  0
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  O   UNK     0      -1.069  -4.012  -3.119  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.967  -4.863  -2.246  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.885  -6.022  -2.184  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.827  -6.997  -1.262  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.761  -8.131  -1.221  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.211  -8.775  -2.383  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.077  -9.870  -2.301  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.486 -10.328  -1.054  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.328 -11.392  -0.927  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.039  -9.714   0.109  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.173  -8.621   0.026  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.042  -4.902  -1.220  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.860  -3.835  -1.241  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.175  -4.092  -1.626  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.096  -3.050  -1.616  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.372  -3.350  -2.009  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.704  -1.769  -1.211  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.645  -0.648  -1.189  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.822  -0.781  -1.519  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.132   0.670  -0.749  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.033   1.718  -0.721  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.839   0.768  -0.387  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.221   2.027   0.082  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.404   2.022   1.223  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.215   3.194   1.675  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.037   4.391   0.985  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.580   5.600   1.319  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.681   5.604   2.243  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.240   5.425   3.588  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.310   5.469   4.540  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.088   6.786   4.487  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.264   7.861   4.954  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.535   7.083   3.058  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.092   8.407   3.001  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.362   6.977   2.082  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.872   7.168   0.749  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.779   4.407  -0.147  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.396   3.236  -0.601  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.950  -0.301  -0.390  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.391  -1.531  -0.808  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.460  -2.568  -0.813  0.00  0.00           C+0
HETATM   42  H   UNK     0      -2.640  -6.014  -2.963  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.082  -6.981  -0.470  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.885  -8.442  -3.365  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.413 -10.350  -3.215  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.553 -11.718  -1.814  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.361 -10.085   1.077  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.832  -8.153   0.947  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.479  -5.087  -1.936  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.915  -2.532  -1.963  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.888   1.335  -1.007  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.252   1.101   1.784  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.808   3.140   2.582  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.393   4.815   1.961  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.974   4.616   4.357  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.857   5.340   5.528  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.953   6.746   5.159  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.736   8.677   4.689  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.331   6.391   2.760  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.190   8.600   2.046  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.646   7.789   2.258  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.113   7.006   0.154  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.940   5.338  -0.686  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.017   3.284  -1.492  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.564  -2.388  -0.498  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    4    2   42                                                  
CONECT    4    5    3   43                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   44                                                  
CONECT    7    8    6   45                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8   46                                                       
CONECT   10   11    8   47                                                  
CONECT   11   10    5   48                                                  
CONECT   12    2   13                                                       
CONECT   13   14   41   12                                                  
CONECT   14   15   13   49                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   50                                                       
CONECT   17   15   40   18                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   22   21                                                  
CONECT   21   20   51                                                       
CONECT   22   20   39   23                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   52                                                  
CONECT   25   24   26   53                                                  
CONECT   26   25   37   27                                                  
CONECT   27   26   28                                                       
CONECT   28   35   29   27   54                                             
CONECT   29   30   28                                                       
CONECT   30   31   29   55   56                                             
CONECT   31   32   33   30   57                                             
CONECT   32   31   58                                                       
CONECT   33   34   35   31   59                                             
CONECT   34   33   60                                                       
CONECT   35   36   28   33   61                                             
CONECT   36   35   62                                                       
CONECT   37   26   38   63                                                  
CONECT   38   37   23   64                                                  
CONECT   39   22   40                                                       
CONECT   40   41   17   39                                                  
CONECT   41   40   13   65                                                  
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   21                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   28                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   41                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
   -1.0688   -4.0122   -3.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -4.8627   -2.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -6.0223   -2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -6.9965   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -8.1309   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -8.7748   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -9.8699   -2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857  -10.3279   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282  -11.3915   -0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -9.7139    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -8.6208    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -4.9019   -1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -3.8350   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -4.0920   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4041    2.0215    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    3.1943    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    4.3912    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    5.5997    1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2399    5.4249    3.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    5.4688    4.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    6.7857    4.4874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2637    7.8612    4.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    7.0835    3.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0921    8.4070    3.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    6.9767    2.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8719    7.1679    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    4.4073   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    3.2365   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.3010   -0.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -1.5305   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -2.5682   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -6.0142   -2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -6.9805   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -8.4419   -3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131  -10.3498   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535  -11.7183   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613  -10.0850    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -8.1529    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -5.0874   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -2.5318   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    1.3347   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    1.1015    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3314    6.3908    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    8.5997    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    7.7886    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    7.0063    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    5.3376   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    3.2844   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -2.3883   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 33 34  1  0
 35 36  1  0
  2  1  2  0
 14 15  2  0
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  8  7  2  0
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 15 16  1  0
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  7 45  1  0
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 30 55  1  0
 30 56  1  0
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 37 63  1  0
 38 64  1  0
 16 50  1  0
 21 51  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₄O₁₂

Average Mass

564.4990 Da

Monoisotopic Mass

564.12678 Da

IUPAC Name

3,5-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-4H-chromen-7-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

3,5-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)chromen-7-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC2=C([H])C3=C(C(O[H])=C2[H])C(=O)C(O[H])=C(O3)C2=C([H])C([H])=C(O[C@@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C29H24O12/c30-16-6-1-14(2-7-16)3-10-22(33)39-18-11-19(31)23-21(12-18)41-28(26(36)25(23)35)15-4-8-17(9-5-15)40-29-27(37)24(34)20(32)13-38-29/h1-12,20,24,27,29-32,34,36-37H,13H2/b10-3+/t20-,24-,27+,29-/m1/s1

InChI Key

ABZMUZZABOPBLE-QTEDIFBRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Abutilon pakistanicum	JEOL database	Ali, B., et al, Mag. Reson. Chem. 48, 159 (2010)

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	2.67	ALOGPS
logP	3.02	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.7	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.61 m³·mol⁻¹	ChemAxon
Polarizability	57.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Ali, B., et al. (2010). Ali, B., et al, Mag. Reson. Chem. 48, 159 (2010). Mag. Reson. Chem..

Showing NP-Card for abutilin B (NP0039358)

MOL for NP0039358 (abutilin B)

3D MOL for NP0039358 (abutilin B)

3D SDF for NP0039358 (abutilin B)

3D-SDF for NP0039358 (abutilin B)

PDB for NP0039358 (abutilin B)

3D PDB for NP0039358 (abutilin B)

SMILES for NP0039358 (abutilin B)

INCHI for NP0039358 (abutilin B)

Structure for NP0039358 (abutilin B)

3D Structure for NP0039358 (abutilin B)