NP-MRD: Showing NP-Card for ananolignan B (NP0035875)

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Record Information

Version

2.0

Created at

2021-06-20 19:11:59 UTC

Updated at

2021-06-30 00:07:10 UTC

NP-MRD ID

NP0035875

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ananolignan B

Provided By

JEOL Database JEOL Logo

Description

Ananolignan B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. ananolignan B is found in Kadsura ananosma and Kadsura coccinea. ananolignan B was first documented in 2011 (Yang, J. -H., et al.). Based on a literature review very few articles have been published on ananolignan B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121123D          

 62 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121123D          

 62 65  0  0  0  0            999 V2000
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    1.7769   -3.3193   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    1.9185    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    2.5037    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    1.9354    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -0.4255    3.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -0.8022    3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 16 23  1  0  0  0  0
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  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
  6 13  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  2  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 14 24  1  0  0  0  0
  7  8  1  0  0  0  0
 10  3  2  0  0  0  0
  8  9  1  0  0  0  0
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  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  2  0  0  0  0
 26 27  1  0  0  0  0
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 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C(=C(OC([H])([H])[H])C3=C1OC([H])([H])O3)C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O9/c1-11-12(2)21(34-13(3)26)15-9-17-23(33-10-32-17)25(31-7)19(15)18-14(20(11)27)8-16(28-4)22(29-5)24(18)30-6/h8-9,11-12,21H,10H2,1-7H3/t11-,12-,21-/m0/s1

> <INCHI_KEY>
AMQMJZAWJCIUQK-OABGYEMISA-N

> <FORMULA>
C25H28O9

> <MOLECULAR_WEIGHT>
472.49

> <EXACT_MASS>
472.173332482

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.32677307404723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-oxo-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl acetate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0391718833333328

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.707235030189103

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204365274810788

> <JCHEM_POLAR_SURFACE_AREA>
98.75

> <JCHEM_REFRACTIVITY>
120.79570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-oxo-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
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   -2.2059   -3.7388   -3.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -2.9826   -4.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0
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 24 25  1  0
 33  5  1  0
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 10  3  2  0
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 13 14  1  0
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  3  4  1  0
  2  1  1  0
  4  5  2  0
 26 27  1  0
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 24 29  1  0
 33 34  2  0
 24 51  1  6
 29 55  1  1
 31 59  1  6
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 27 52  1  0
 27 53  1  0
 27 54  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       4.288  -3.320  -1.071  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.931  -2.241  -0.218  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.601  -1.935  -0.103  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.578  -2.539  -0.829  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.249  -2.136  -0.625  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.111  -1.138   0.295  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.938  -0.513   0.993  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.653   0.470   1.913  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.838   1.764   1.345  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.271  -0.928   0.818  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.278  -0.298   1.514  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.443  -0.921   2.789  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.527  -0.764   0.508  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.315  -0.141  -0.511  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.659   0.207  -0.234  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.185  -0.070   1.009  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.451  -0.697   1.980  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.141  -1.073   1.750  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.419  -1.717   2.725  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.851  -3.070   2.860  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.169  -0.883   3.123  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.428  -0.287   2.760  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.452   0.217   1.409  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.830   0.139  -1.940  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.445   0.529  -1.951  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.086   1.547  -2.775  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.385   1.802  -2.655  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.836   2.172  -3.509  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.087  -1.083  -2.882  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.324  -0.575  -4.315  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.959  -2.152  -2.864  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.207  -3.310  -3.839  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.789  -2.750  -1.471  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.454  -3.679  -1.030  0.00  0.00           O+0
HETATM   35  H   UNK     0       3.818  -4.254  -0.745  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.372  -3.453  -1.007  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.040  -3.095  -2.113  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.777  -3.319  -1.556  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.867   1.919   1.004  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.628   2.504   2.124  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.136   1.935   0.523  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.275  -0.426   3.297  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.550  -0.802   3.411  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.694  -1.982   2.684  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.289   0.681  -0.982  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.095  -3.604   3.442  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.942  -3.569   1.888  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.797  -3.127   3.407  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.217  -1.040   2.867  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.637   0.542   3.447  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.434   0.989  -2.285  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.694   2.511  -3.428  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.609   2.227  -1.674  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.938   0.871  -2.805  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.026  -1.563  -2.571  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.053   0.243  -4.328  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.397  -0.217  -4.772  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.733  -1.365  -4.953  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.010  -1.690  -3.163  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.478  -4.114  -3.685  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.206  -3.739  -3.703  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.111  -2.983  -4.878  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3    2   10    4                                                  
CONECT    4    3    5   38                                                  
CONECT    5   33    6    4                                                  
CONECT    6    5   13    7                                                  
CONECT    7    6   10    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   39   40   41                                             
CONECT   10   11    7    3                                                  
CONECT   11   10   12                                                       
CONECT   12   11   42   43   44                                             
CONECT   13   18    6   14                                                  
CONECT   14   15   24   13                                                  
CONECT   15   14   16   45                                                  
CONECT   16   15   23   17                                                  
CONECT   17   18   21   16                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   46   47   48                                             
CONECT   21   22   17                                                       
CONECT   22   23   21   49   50                                             
CONECT   23   16   22                                                       
CONECT   24   25   14   29   51                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   52   53   54                                             
CONECT   28   26                                                            
CONECT   29   31   30   24   55                                             
CONECT   30   29   56   57   58                                             
CONECT   31   29   33   32   59                                             
CONECT   32   31   60   61   62                                             
CONECT   33   31    5   34                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   15                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   32                                                            
CONECT   62   32                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

RDKit          3D

62 65  0  0  0  0  0  0  0  0999 V2000
    4.2878   -3.3204   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314   -2.2408   -0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -1.9351   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.5392   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -2.1362   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -1.1382    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -0.5132    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    0.4701    1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.7644    1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.9284    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.2981    1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -0.9210    2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -0.7638    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -0.1405   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    0.2066   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -0.0700    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.6965    1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -1.0733    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.7166    2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -3.0704    2.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -0.8830    3.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278   -0.2866    2.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523    0.2165    1.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    0.1392   -1.9396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4453    0.5287   -1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    1.5469   -2.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    1.8022   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    2.1724   -3.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -1.0835   -2.8819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3242   -0.5746   -4.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -2.1524   -2.8636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2069   -3.3100   -3.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -2.7498   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -3.6794   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -4.2543   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -3.4531   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405   -3.0954   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -3.3193   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    1.9185    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    2.5037    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    1.9354    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -0.4255    3.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -0.8022    3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.9823    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    0.6812   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -3.6045    3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -3.5692    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -3.1274    3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -1.0396    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    0.5415    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.9891   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    2.5113   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    2.2272   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    0.8710   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -1.5632   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    0.2432   -4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -0.2165   -4.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -1.3649   -4.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -1.6901   -3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -4.1140   -3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -3.7388   -3.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -2.9826   -4.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 15 16  1  0
 29 31  1  0
 17 18  1  0
 16 23  1  0
 23 22  1  0
 22 21  1  0
 21 17  1  0
 18 13  2  0
 29 30  1  0
 31 33  1  0
 24 25  1  0
 33  5  1  0
 31 32  1  0
  5  6  1  0
  3  2  1  0
  6 13  1  0
 10 11  1  0
  6  7  2  0
 18 19  1  0
 25 26  1  0
  7 10  1  0
 11 12  1  0
 14 24  1  0
  7  8  1  0
 10  3  2  0
  8  9  1  0
 13 14  1  0
 19 20  1  0
  3  4  1  0
  2  1  1  0
  4  5  2  0
 26 27  1  0
 17 16  2  0
 26 28  2  0
 24 29  1  0
 33 34  2  0
 24 51  1  6
 29 55  1  1
 31 59  1  6
 15 45  1  0
  4 38  1  0
 22 49  1  0
 22 50  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₉

Average Mass

472.4900 Da

Monoisotopic Mass

472.17333 Da

IUPAC Name

(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-oxo-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl acetate

Traditional Name

(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-oxo-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C2C(=C(OC([H])([H])[H])C3=C1OC([H])([H])O3)C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C25H28O9/c1-11-12(2)21(34-13(3)26)15-9-17-23(33-10-32-17)25(31-7)19(15)18-14(20(11)27)8-16(28-4)22(29-5)24(18)30-6/h8-9,11-12,21H,10H2,1-7H3/t11-,12-,21-/m0/s1

InChI Key

AMQMJZAWJCIUQK-OABGYEMISA-N

Experimental Spectra

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura ananosma	JEOL database	Yang, J. -H., et al, J. Nat. Prod. 74, 1028 (2011)
Kadsura coccinea	LOTUS Database	35616633

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	2.97	ALOGPS
logP	3.04	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	15.71	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	98.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.8 m³·mol⁻¹	ChemAxon
Polarizability	48.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26398183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

67439

Good Scents ID

Not Available

References

General References

Yang, J. -H., et al. (2011). Yang, J. -H., et al, J. Nat. Prod. 74, 1028 (2011). J. Nat. Prod..

Showing NP-Card for ananolignan B (NP0035875)

MOL for NP0035875 (ananolignan B)

3D MOL for NP0035875 (ananolignan B)

3D SDF for NP0035875 (ananolignan B)

3D-SDF for NP0035875 (ananolignan B)

PDB for NP0035875 (ananolignan B)

3D PDB for NP0035875 (ananolignan B)

SMILES for NP0035875 (ananolignan B)

INCHI for NP0035875 (ananolignan B)

Structure for NP0035875 (ananolignan B)

3D Structure for NP0035875 (ananolignan B)