NP-MRD: Showing NP-Card for sphenostylisin E (NP0042747)

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Record Information

Version

2.0

Created at

2021-06-21 00:19:51 UTC

Updated at

2021-06-30 00:18:01 UTC

NP-MRD ID

NP0042747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sphenostylisin E

Provided By

JEOL Database JEOL Logo

Description

sphenostylisin E is found in Sphenostylis marginata ssp. erecta. sphenostylisin E was first documented in 2013 (Li, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102193D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102193D          

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M  END
> <DATABASE_ID>
NP0042747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C1=C([H])C2=C([H])C3=C(O[C@]([H])(C([H])([H])O[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-20(2)14-6-10-5-13(12-4-3-11(22)7-15(12)23)19(24)26-16(10)8-17(14)25-18(20)9-21/h3-8,18,21-23H,9H2,1-2H3/t18-/m1/s1

> <INCHI_KEY>
HHSWLOSLMYIVFG-GOSISDBHSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43237345735686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-6-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-3,3-dimethyl-2H,3H,7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.839172742333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.601157075694594

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.300481874147318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9604952131033997

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
94.56750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-3,3-dimethyl-2H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -1.5964   -4.3445    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -3.5907    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -3.6794    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -2.1860    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -1.0966    1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.1031    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    1.2931    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    2.4394    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    3.6321    2.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    4.0195    2.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    5.1000    3.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    5.8087    4.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    6.8484    5.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    5.4670    3.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    4.3989    2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    4.1534    2.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    2.4873    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    3.4820    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    1.3594   -0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    0.1702   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -0.9202   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -2.0829   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -3.2423   -1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -4.0361   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -5.5139   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -5.8190   -2.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -4.3302    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -3.8930    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -5.3910    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -4.7163    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -3.0899    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -3.3001    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -1.1826    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    1.2147    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    3.4838    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    5.3845    4.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    7.2487    5.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    6.0201    4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    4.0626    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -0.8579   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.7905   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -6.1588   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -5.7633   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -5.1669   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 12 11  1  0
 20  6  1  0
 11 10  2  0
 10  9  1  0
  8  9  1  0
 20 19  1  0
 12 13  1  0
  6  7  1  0
 15 16  1  0
  7  8  2  0
 17 18  2  0
 22  4  2  0
  8 17  1  0
 17 19  1  0
  4  5  1  0
  5  6  2  0
  9 15  2  0
  4  2  1  0
  2 24  1  0
 24 23  1  0
 23 22  1  0
 24 25  1  0
 15 14  1  0
 25 26  1  0
 20 21  2  0
  2  1  1  0
 14 12  2  0
  2  3  1  0
  5 33  1  0
 21 40  1  0
  7 34  1  0
 14 38  1  0
 11 36  1  0
 10 35  1  0
 13 37  1  0
 16 39  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.596  -4.345   1.765  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.700  -3.591   0.772  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.763  -3.679   1.211  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.199  -2.186   0.620  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.083  -1.097   1.474  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.707   0.103   1.112  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.620   1.293   1.943  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.229   2.439   1.591  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.087   3.632   2.467  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.804   4.019   2.902  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.631   5.100   3.772  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.737   5.809   4.218  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.524   6.848   5.074  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.015   5.467   3.795  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.179   4.399   2.911  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.466   4.153   2.513  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.060   2.487   0.354  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.724   3.482   0.066  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.082   1.359  -0.456  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.432   0.170  -0.083  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.554  -0.920  -0.941  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.917  -2.083  -0.567  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.945  -3.242  -1.297  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.870  -4.036  -0.707  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.200  -5.514  -0.921  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.184  -5.819  -2.317  0.00  0.00           O+0
HETATM   27  H   UNK     0      -2.649  -4.330   1.458  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.546  -3.893   2.764  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.289  -5.391   1.865  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.116  -4.716   1.191  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.417  -3.090   0.558  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.899  -3.300   2.230  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.531  -1.183   2.406  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.040   1.215   2.859  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.083   3.484   2.567  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.365   5.385   4.102  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.383   7.249   5.292  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.888   6.020   4.126  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.448   4.063   1.535  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.121  -0.858  -1.862  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.028  -3.791  -1.295  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.465  -6.159  -0.433  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.200  -5.763  -0.553  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.771  -5.167  -2.745  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    4   24    1    3                                             
CONECT    3    2   30   31   32                                             
CONECT    4   22    5    2                                                  
CONECT    5    4    6   33                                                  
CONECT    6   20    7    5                                                  
CONECT    7    6    8   34                                                  
CONECT    8    9    7   17                                                  
CONECT    9   10    8   15                                                  
CONECT   10   11    9   35                                                  
CONECT   11   12   10   36                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   37                                                       
CONECT   14   15   12   38                                                  
CONECT   15   16    9   14                                                  
CONECT   16   15   39                                                       
CONECT   17   18    8   19                                                  
CONECT   18   17                                                            
CONECT   19   20   17                                                       
CONECT   20    6   19   21                                                  
CONECT   21   22   20   40                                                  
CONECT   22   21    4   23                                                  
CONECT   23   24   22                                                       
CONECT   24    2   23   25   41                                             
CONECT   25   24   26   42   43                                             
CONECT   26   25   44                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   16                                                            
CONECT   40   21                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
   -1.5964   -4.3445    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -3.5907    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -3.6794    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -2.1860    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -1.0966    1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.1031    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    1.2931    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    2.4394    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    3.6321    2.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    4.0195    2.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    5.1000    3.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    5.8087    4.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    6.8484    5.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    5.4670    3.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    4.3989    2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    4.1534    2.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    2.4873    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    3.4820    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    1.3594   -0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    0.1702   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -0.9202   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -2.0829   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -3.2423   -1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -4.0361   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -5.5139   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -5.8190   -2.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -4.3302    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -3.8930    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -5.3910    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -4.7163    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -3.0899    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -3.3001    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -1.1826    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    1.2147    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    3.4838    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    5.3845    4.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    7.2487    5.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    6.0201    4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    4.0626    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -0.8579   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.7905   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -6.1588   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -5.7633   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -5.1669   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 12 11  1  0
 20  6  1  0
 11 10  2  0
 10  9  1  0
  8  9  1  0
 20 19  1  0
 12 13  1  0
  6  7  1  0
 15 16  1  0
  7  8  2  0
 17 18  2  0
 22  4  2  0
  8 17  1  0
 17 19  1  0
  4  5  1  0
  5  6  2  0
  9 15  2  0
  4  2  1  0
  2 24  1  0
 24 23  1  0
 23 22  1  0
 24 25  1  0
 15 14  1  0
 25 26  1  0
 20 21  2  0
  2  1  1  0
 14 12  2  0
  2  3  1  0
  5 33  1  0
 21 40  1  0
  7 34  1  0
 14 38  1  0
 11 36  1  0
 10 35  1  0
 13 37  1  0
 16 39  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₆

Average Mass

354.3580 Da

Monoisotopic Mass

354.11034 Da

IUPAC Name

(2S)-6-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-3,3-dimethyl-2H,3H,7H-furo[3,2-g]chromen-7-one

Traditional Name

(2S)-6-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-3,3-dimethyl-2H-furo[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C1=C([H])C2=C([H])C3=C(O[C@]([H])(C([H])([H])O[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])=C2OC1=O

InChI Identifier

InChI=1S/C20H18O6/c1-20(2)14-6-10-5-13(12-4-3-11(22)7-15(12)23)19(24)26-16(10)8-17(14)25-18(20)9-21/h3-8,18,21-23H,9H2,1-2H3/t18-/m1/s1

InChI Key

HHSWLOSLMYIVFG-GOSISDBHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Sphenostylis marginata ssp. erecta	JEOL database	Li, J., et. al, J. Org. Chem, 78, 10166 (2013)

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	3.02	ALOGPS
logP	2.84	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.57 m³·mol⁻¹	ChemAxon
Polarizability	37.43 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	No	ChemAxon

External Links

Not Available

References

General References

Li, J., et al. (2013). Li, J., et. al, J. Org. Chem, 78, 10166 (2013). J. Org. Chem..

Showing NP-Card for sphenostylisin E (NP0042747)

MOL for NP0042747 (sphenostylisin E)

3D MOL for NP0042747 (sphenostylisin E)

3D SDF for NP0042747 (sphenostylisin E)

3D-SDF for NP0042747 (sphenostylisin E)

PDB for NP0042747 (sphenostylisin E)

3D PDB for NP0042747 (sphenostylisin E)

SMILES for NP0042747 (sphenostylisin E)

INCHI for NP0042747 (sphenostylisin E)

Structure for NP0042747 (sphenostylisin E)

3D Structure for NP0042747 (sphenostylisin E)