NP-MRD: Showing NP-Card for 2''-methoxy-2-epi-daphnodorin C (NP0037719)

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Record Information

Version

2.0

Created at

2021-06-20 20:34:45 UTC

Updated at

2021-06-30 00:10:05 UTC

NP-MRD ID

NP0037719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2''-methoxy-2-epi-daphnodorin C

Provided By

JEOL Database JEOL Logo

Description

2''-methoxy-2-epi-daphnodorin C is found in Daphne feddei. 2''-methoxy-2-epi-daphnodorin C was first documented in 2008 (Liang, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122343D          

 65 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122343D          

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M  END
> <DATABASE_ID>
NP0037719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C(O[H])=C([H])C3=C2[C@]2(OC4=C([H])C(O[H])=C([H])C(O[H])=C4C2=O)[C@](OC([H])([H])[H])(O3)C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O10/c1-38-31(16-4-8-18(33)9-5-16)30(29(37)26-22(36)12-19(34)13-24(26)40-30)27-25(41-31)14-21(35)20-10-11-23(39-28(20)27)15-2-6-17(32)7-3-15/h2-9,12-14,23,32-36H,10-11H2,1H3/t23-,30+,31+/m0/s1

> <INCHI_KEY>
HQHVQBHXVMYSEV-WQBWHMICSA-N

> <FORMULA>
C31H24O10

> <MOLECULAR_WEIGHT>
556.523

> <EXACT_MASS>
556.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
55.70787601280805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4'R,12'S)-4,6,8'-trihydroxy-4',12'-bis(4-hydroxyphenyl)-4'-methoxy-3H-5',13'-dioxaspiro[1-benzofuran-2,3'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),7'-trien-3-one

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
6.2386243530000005

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.825870369411454

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.66200688407839

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190305497739524

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
144.24409999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4'R,12'S)-4,6,8'-trihydroxy-4',12'-bis(4-hydroxyphenyl)-4'-methoxy-5',13'-dioxaspiro[1-benzofuran-2,3'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),7'-trien-3-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       5.579  -0.553   0.440  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.225  -0.211   0.172  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.323  -1.352   0.095  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.112  -1.895   1.514  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.138  -3.274   1.786  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.911  -3.753   3.079  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.659  -2.855   4.109  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.431  -3.281   5.384  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.629  -1.488   3.869  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.853  -1.009   2.578  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.898  -2.365  -0.794  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.397  -2.049  -2.033  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.884  -2.561  -3.217  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.253  -2.165  -4.398  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.700  -2.636  -5.602  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.149  -1.289  -4.390  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.696  -0.778  -3.166  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.322  -1.175  -1.999  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.981  -0.890  -0.574  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.661   0.506  -0.320  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.377   0.514   0.162  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.326   1.658   0.479  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.635   1.502   0.946  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.398   2.587   1.270  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.221   0.235   1.098  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.496  -0.902   0.764  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.070  -2.129   0.890  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.210  -0.726   0.303  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.758  -1.684  -0.146  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.531  -2.882  -0.178  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.628   0.059  -3.043  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.254   0.738  -4.252  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.040   1.492  -4.003  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.254   2.736  -4.619  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.438   3.446  -4.403  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.414   2.912  -3.568  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.581   3.573  -3.327  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.227   1.681  -2.954  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.047   0.969  -3.175  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.110  -0.254  -5.403  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.468  -0.893  -5.673  0.00  0.00           C+0
HETATM   42  H   UNK     0       6.014  -1.103  -0.400  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.680  -1.131   1.362  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.142   0.377   0.559  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.317  -3.993   0.988  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.930  -4.824   3.258  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.440  -4.252   5.393  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.431  -0.797   4.684  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.830   0.067   2.406  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.725  -3.244  -3.210  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.439  -3.247  -5.447  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.131   2.633   0.357  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.939   3.392   0.977  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.241   0.147   1.463  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.419  -2.803   0.601  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.041   1.474  -4.471  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.495   3.163  -5.271  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.578   4.406  -4.888  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.583   4.398  -3.839  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.995   1.274  -2.302  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.917   0.004  -2.689  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.262   0.231  -6.314  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.609  -1.040  -5.133  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.112  -0.180  -6.202  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.325  -1.766  -6.320  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    4   19   11    2                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7   46                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7   47                                                       
CONECT    9    7   10   48                                                  
CONECT   10    9    4   49                                                  
CONECT   11    3   12                                                       
CONECT   12   13   18   11                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   51                                                       
CONECT   16   41   14   17                                                  
CONECT   17   31   18   16                                                  
CONECT   18   12   17   19                                                  
CONECT   19   18    3   20   29                                             
CONECT   20   21   19                                                       
CONECT   21   22   20   28                                                  
CONECT   22   23   21   52                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   53                                                       
CONECT   25   26   23   54                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   55                                                       
CONECT   28   29   21   26                                                  
CONECT   29   30   28   19                                                  
CONECT   30   29                                                            
CONECT   31   17   32                                                       
CONECT   32   40   31   33   56                                             
CONECT   33   34   39   32                                                  
CONECT   34   33   35   57                                                  
CONECT   35   34   36   58                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36   59                                                       
CONECT   38   36   39   60                                                  
CONECT   39   38   33   61                                                  
CONECT   40   41   32   62   63                                             
CONECT   41   16   40   64   65                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   27                                                            
CONECT   56   32                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   41                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

RDKit          3D

65 71  0  0  0  0  0  0  0  0999 V2000
    5.5792   -0.5529    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.2110    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -1.3520    0.0952 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1125   -1.8949    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -3.2739    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -3.7534    3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -2.8550    4.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -3.2806    5.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -1.4882    3.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -1.0090    2.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -2.3650   -0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -2.0486   -2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -2.5611   -3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -2.1653   -4.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -2.6356   -5.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -1.2891   -4.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.7784   -3.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.1753   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -0.8904   -0.5741 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6610    0.5062   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    0.5135    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    1.6584    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    1.5018    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    2.5866    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    0.2347    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -0.9021    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -2.1291    0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -0.7263    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -1.6839   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -2.8820   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.0593   -3.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    0.7375   -4.2515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396    1.4919   -4.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    2.7360   -4.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    3.4459   -4.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137    2.9116   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    3.5728   -3.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    1.6806   -2.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    0.9686   -3.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.2538   -5.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.8929   -5.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144   -1.1026   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797   -1.1307    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    0.3770    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -3.9925    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -4.8240    3.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -4.2518    5.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -0.7972    4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    0.0665    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -3.2440   -3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -3.2467   -5.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    2.6331    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    3.3916    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    0.1471    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -2.8028    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    1.4737   -4.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    3.1628   -5.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    4.4062   -4.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    4.3977   -3.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    1.2736   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.0037   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    0.2305   -6.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -1.0396   -5.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -0.1801   -6.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -1.7659   -6.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 12 13  1  0
 25 23  2  0
 23 22  1  0
 22 21  2  0
 17 31  1  0
 16 41  1  0
 33 34  2  0
 41 40  1  0
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 40 32  1  0
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 32 31  1  0
 36 38  1  0
 12 18  2  0
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 32 33  1  0
 13 14  2  0
  3  4  1  0
 14 16  1  0
 36 37  1  0
 17 18  1  0
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  4  5  2  0
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  5  6  1  0
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  6  7  2  0
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  7  9  1  0
 21 28  1  0
  9 10  2  0
 10  4  1  0
 19 20  1  6
  7  8  1  0
 28 26  2  0
  3  2  1  1
 19 29  1  0
  2  1  1  0
 13 50  1  0
 41 64  1  0
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 40 62  1  0
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 34 57  1  0
 35 58  1  0
 38 60  1  0
 39 61  1  0
 37 59  1  0
 15 51  1  0
 24 53  1  0
 27 55  1  0
  5 45  1  0
  6 46  1  0
  9 48  1  0
 10 49  1  0
  8 47  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₄O₁₀

Average Mass

556.5230 Da

Monoisotopic Mass

556.13695 Da

IUPAC Name

(2R,4'R,12'S)-4,6,8'-trihydroxy-4',12'-bis(4-hydroxyphenyl)-4'-methoxy-3H-5',13'-dioxaspiro[1-benzofuran-2,3'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),7'-trien-3-one

Traditional Name

(2R,4'R,12'S)-4,6,8'-trihydroxy-4',12'-bis(4-hydroxyphenyl)-4'-methoxy-5',13'-dioxaspiro[1-benzofuran-2,3'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),7'-trien-3-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])=C([H])C3=C2[C@]2(OC4=C([H])C(O[H])=C([H])C(O[H])=C4C2=O)[C@](OC([H])([H])[H])(O3)C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C31H24O10/c1-38-31(16-4-8-18(33)9-5-16)30(29(37)26-22(36)12-19(34)13-24(26)40-30)27-25(41-31)14-21(35)20-10-11-23(39-28(20)27)15-2-6-17(32)7-3-15/h2-9,12-14,23,32-36H,10-11H2,1H3/t23-,30+,31+/m0/s1

InChI Key

HQHVQBHXVMYSEV-WQBWHMICSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Daphne feddei	JEOL database	Liang, S., et al, Chem. Pharm. Bull. 56, 1729 (2008)

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	4.04	ALOGPS
logP	6.24	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	144.24 m³·mol⁻¹	ChemAxon
Polarizability	55.71 Å³	ChemAxon
Number of Rings	7	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

Liang, S., et al. (2008). Liang, S., et al, Chem. Pharm. Bull. 56, 1729 (2008). Chem. Pharm. Bull..

Showing NP-Card for 2''-methoxy-2-epi-daphnodorin C (NP0037719)

MOL for NP0037719 (2''-methoxy-2-epi-daphnodorin C)

3D MOL for NP0037719 (2''-methoxy-2-epi-daphnodorin C)

3D SDF for NP0037719 (2''-methoxy-2-epi-daphnodorin C)

3D-SDF for NP0037719 (2''-methoxy-2-epi-daphnodorin C)

PDB for NP0037719 (2''-methoxy-2-epi-daphnodorin C)

3D PDB for NP0037719 (2''-methoxy-2-epi-daphnodorin C)

SMILES for NP0037719 (2''-methoxy-2-epi-daphnodorin C)

INCHI for NP0037719 (2''-methoxy-2-epi-daphnodorin C)

Structure for NP0037719 (2''-methoxy-2-epi-daphnodorin C)

3D Structure for NP0037719 (2''-methoxy-2-epi-daphnodorin C)