NP-MRD: Showing NP-Card for 4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol- (NP0032124)

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Record Information

Version

2.0

Created at

2021-06-19 23:00:35 UTC

Updated at

2021-06-30 00:01:07 UTC

NP-MRD ID

NP0032124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-

Provided By

JEOL Database JEOL Logo

Description

4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol- is found in Ligularia cymbulifera. 4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol- was first documented in 2006 (Liu, C. -M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101003D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202101003D          

 70 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0032124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C(=C([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(Cl)[C@]1(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H37ClO7/c1-9-13(3)22(28)31-17(12-19-24(6,7)33-19)15(5)16-11-18(26)25(8,30)21(27)20(16)32-23(29)14(4)10-2/h9-10,16-21,27,30H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17-,18+,19+,20+,21+,25-/m1/s1

> <INCHI_KEY>
LGDYOAVRXJYRRK-XDJNXRHSSA-N

> <FORMULA>
C25H37ClO7

> <MOLECULAR_WEIGHT>
485.01

> <EXACT_MASS>
484.2227812

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.89069210018048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(1R,2S,3S,4S,5S)-5-chloro-3,4-dihydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.243314376000001

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.110437909774028

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.709947664189382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6567902239294616

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
126.21950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(1R,2S,3S,4S,5S)-5-chloro-3,4-dihydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 71  0  0  0  0  0  0  0  0999 V2000
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   -2.1683   -0.6894    6.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -2.6498    4.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -2.8706    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -4.1422    3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -3.6994    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 21 22  1  0
 17 26  1  0
  2  1  2  3
 17 18  1  0
  5  7  1  0
 28 27  1  0
  5  6  1  0
  6  7  1  0
 24 21  1  0
  7  8  1  1
 30 32  2  0
  7  9  1  0
 28 30  1  0
  3 10  1  0
 28 29  2  0
 10 11  1  0
 11 13  1  0
 17  2  1  0
 13 15  2  0
  5  4  1  0
 15 49  1  0
  4  3  1  0
 11 12  2  0
  3  2  1  0
 13 14  1  0
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 15 16  1  0
 24 26  1  0
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 21 19  1  0
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 19 56  1  1
 26 63  1  6
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  4 37  1  0
  4 38  1  0
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 16 51  1  0
 16 52  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 33 68  1  0
 33 69  1  0
 33 70  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  C   UNK     0      -2.973   1.896   1.307  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.802   1.974   0.645  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.740   1.557  -0.825  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.545   2.766  -1.756  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.805   2.408  -3.189  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.362   3.472  -3.975  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.191   2.311  -3.806  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.432   2.564  -3.009  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.358   1.497  -5.052  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.628   0.655  -0.968  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.848  -0.468  -1.694  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.869  -0.759  -2.294  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.380  -1.305  -1.657  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.677  -0.593  -1.900  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.310  -2.635  -1.460  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.911  -3.455  -1.180  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.500   2.466   1.297  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.709   3.615   2.310  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.617   4.157   2.866  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       1.487   5.044   1.565  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       1.477   3.037   3.496  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.842   3.555   3.980  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.807   2.573   4.689  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.646   1.832   2.533  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.337   0.789   3.248  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.305   1.314   1.950  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.512   0.711   2.978  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.288  -0.604   3.217  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.599  -1.275   2.709  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.275  -1.100   4.210  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.569  -0.191   5.367  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.835  -2.320   4.090  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.654  -3.304   2.977  0.00  0.00           C+0
HETATM   34  H   UNK     0      -3.068   2.157   2.356  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.879   1.542   0.823  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.680   1.052  -1.081  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.193   3.594  -1.445  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.513   3.131  -1.695  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.000   1.830  -3.627  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.764   1.640  -2.526  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.290   3.321  -2.233  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.239   2.915  -3.661  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.096   1.957  -5.716  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.419   1.403  -5.608  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.702   0.489  -4.800  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.505  -1.294  -2.054  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.936   0.043  -1.047  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.609   0.034  -2.795  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.236  -3.209  -1.476  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.161  -4.063  -2.054  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.709  -4.131  -0.343  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.783  -2.857  -0.904  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.120   2.871   0.488  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.316   3.274   3.157  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.274   4.430   1.837  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.379   4.907   3.630  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.506   3.818   3.152  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.714   4.437   4.619  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.355   2.808   4.597  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.272   1.745   4.929  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.293   2.123   1.697  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.141  -0.066   2.808  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.533   0.557   1.191  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.124   0.693   5.036  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.638   0.138   5.841  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.168  -0.689   6.136  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.523  -2.650   4.867  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.204  -2.871   2.081  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.037  -4.142   3.314  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.632  -3.699   2.681  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1   17    3                                                  
CONECT    3   10    4    2   36                                             
CONECT    4    5    3   37   38                                             
CONECT    5    7    6    4   39                                             
CONECT    6    5    7                                                       
CONECT    7    5    6    8    9                                             
CONECT    8    7   40   41   42                                             
CONECT    9    7   43   44   45                                             
CONECT   10    3   11                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   15   14                                                  
CONECT   14   13   46   47   48                                             
CONECT   15   13   49   16                                                  
CONECT   16   15   50   51   52                                             
CONECT   17   26   18    2   53                                             
CONECT   18   19   17   54   55                                             
CONECT   19   18   20   21   56                                             
CONECT   20   19                                                            
CONECT   21   22   24   23   19                                             
CONECT   22   21   57   58   59                                             
CONECT   23   21   60                                                       
CONECT   24   21   26   25   61                                             
CONECT   25   24   62                                                       
CONECT   26   17   24   27   63                                             
CONECT   27   28   26                                                       
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   32   28   31                                                  
CONECT   31   30   64   65   66                                             
CONECT   32   30   67   33                                                  
CONECT   33   32   68   69   70                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END

RDKit          3D

70 71  0  0  0  0  0  0  0  0999 V2000
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   -1.8017    1.9745    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.5565   -0.8248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5452    2.7660   -1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    2.4081   -3.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3621    3.4722   -3.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    2.3111   -3.8060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4320    2.5641   -3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    1.4967   -5.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.6549   -0.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -0.4677   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -0.7589   -2.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -1.3049   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -0.5933   -1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -2.6354   -1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4774    3.0368    3.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8420    3.5549    3.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    2.5727    4.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0001    1.8297   -3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638    1.6399   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    3.3214   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394    2.9153   -3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1683   -0.6894    6.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0
  1 35  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₇ClO₇

Average Mass

485.0100 Da

Monoisotopic Mass

484.22278 Da

IUPAC Name

(2R)-3-[(1R,2S,3S,4S,5S)-5-chloro-3,4-dihydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(2R)-3-[(1R,2S,3S,4S,5S)-5-chloro-3,4-dihydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C(=C([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(Cl)[C@]1(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H37ClO7/c1-9-13(3)22(28)31-17(12-19-24(6,7)33-19)15(5)16-11-18(26)25(8,30)21(27)20(16)32-23(29)14(4)10-2/h9-10,16-21,27,30H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17-,18+,19+,20+,21+,25-/m1/s1

InChI Key

LGDYOAVRXJYRRK-XDJNXRHSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Ligularia cymbulifera	JEOL database	Liu, C. -M., et al, J. Nat. Prod. 69, 695 (2006)

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	4.19	ALOGPS
logP	4.24	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	126.22 m³·mol⁻¹	ChemAxon
Polarizability	50.89 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Liu, C. -M., et al. (2006). Liu, C. -M., et al, J. Nat. Prod. 69, 695 (2006) . J. Nat. Prod..

Showing NP-Card for 4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol- (NP0032124)

MOL for NP0032124 (4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-)

3D MOL for NP0032124 (4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-)

3D SDF for NP0032124 (4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-)

3D-SDF for NP0032124 (4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-)

PDB for NP0032124 (4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-)

3D PDB for NP0032124 (4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-)

SMILES for NP0032124 (4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-)

INCHI for NP0032124 (4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-)

Structure for NP0032124 (4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-)

3D Structure for NP0032124 (4alpha-chloro-1beta,8-diangeloyloxy-10,11-epoxy-2beta-hydroxybisabol-)