NP-MRD: Showing NP-Card for salviskinone A (NP0040331)

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Record Information

Version

2.0

Created at

2021-06-20 22:31:36 UTC

Updated at

2021-06-30 00:14:11 UTC

NP-MRD ID

NP0040331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

salviskinone A

Provided By

JEOL Database JEOL Logo

Description

salviskinone A is found in Salvia przewalskii. salviskinone A was first documented in 2011 (Ohsaki, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100313D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100313D          

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 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
  6 31  1  0  0  0  0
  2 27  1  1  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C2=C(C1=O)C1=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1(C([H])=C2[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-11(2)14-16(21)12-8-10-20(5)13(7-6-9-19(20,3)4)15(12)18(23)17(14)22/h7-8,10-11,22H,6,9H2,1-5H3/t20-/m0/s1

> <INCHI_KEY>
ILUSAGMQCJWVIM-FQEVSTJZSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33026072472148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8aR)-3-hydroxy-8,8,8a-trimethyl-2-(propan-2-yl)-1,4,6,7,8,8a-hexahydrophenanthrene-1,4-dione

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.968168605

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.109721221530933

> <JCHEM_PKA_STRONGEST_BASIC>
-5.055867937702389

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.57929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8aR)-3-hydroxy-2-isopropyl-8,8,8a-trimethyl-6,7-dihydrophenanthrene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.1884    5.5806    2.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    5.2514    1.4298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1961    6.2050    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    3.7878    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    2.9491    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    3.3685    1.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.5166    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    0.8221    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    1.0118    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.8352   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.3609   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.0564   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -1.0156   -0.7404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2272   -1.5847    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.3726   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -1.0197   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -2.3853   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -3.1027   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -2.1497   -1.8588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0401   -1.5461   -3.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -3.0216   -1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    3.2563    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    3.9671    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    5.5337    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    4.8902    3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    6.5949    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    5.4674    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    6.1815   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    7.2367    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    5.9582   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    2.5606    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    2.0886   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -0.2489   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.3858    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -0.8129    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -1.9790    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -0.5437   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -2.2858   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -3.0030   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -3.6324   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -3.8887   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -2.3357   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811   -0.8469   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -1.0080   -3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -3.5898   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -3.7555   -2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -2.4247   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 17 18  1  0
  9 10  2  0
 13 14  1  1
  9  7  1  0
 19 20  1  6
  7  5  1  0
 19 21  1  0
  5  4  2  0
 15  9  1  0
 17 16  1  0
 18 19  1  0
 10 22  1  0
  4 22  1  0
 19 13  1  0
  7  8  2  0
 15 16  2  0
 22 23  2  0
 15 13  1  0
  5  6  1  0
 13 12  1  0
  4  2  1  0
 12 11  2  0
  2  1  1  0
  2  3  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 16 37  1  0
 12 33  1  0
 11 32  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
  6 31  1  0
  2 27  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  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      -1.188   5.581   2.468  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.265   5.251   1.430  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.196   6.205   0.233  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.249   3.788   1.014  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.259   2.949   1.280  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.386   3.369   1.976  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.244   1.517   0.884  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.176   0.822   1.289  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.118   1.012   0.047  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.074   1.835  -0.178  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.094   1.361  -0.907  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.289   0.056  -1.145  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.719  -1.016  -0.740  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.227  -1.585   0.617  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.110  -0.373  -0.483  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.249  -1.020  -0.803  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.332  -2.385  -1.411  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.992  -3.103  -1.527  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.814  -2.150  -1.859  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.040  -1.546  -3.272  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.463  -3.022  -1.946  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.058   3.256   0.298  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.078   3.967   0.091  0.00  0.00           O+0
HETATM   24  H   UNK     0      -0.178   5.534   2.051  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.238   4.890   3.317  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.333   6.595   2.857  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.223   5.467   1.920  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.221   6.181  -0.264  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.370   7.237   0.559  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.962   5.958  -0.510  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.935   2.561   2.083  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.846   2.089  -1.205  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.216  -0.249  -1.622  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.875  -2.386   0.987  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.207  -0.813   1.397  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.793  -1.979   0.550  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.218  -0.544  -0.666  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.778  -2.286  -2.408  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.020  -3.003  -0.823  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.792  -3.632  -0.587  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.078  -3.889  -2.289  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.246  -2.336  -4.005  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.881  -0.847  -3.302  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.154  -1.008  -3.626  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.634  -3.590  -1.026  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.378  -3.756  -2.757  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.357  -2.425  -2.148  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3   27                                             
CONECT    3    2   28   29   30                                             
CONECT    4    5   22    2                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   31                                                       
CONECT    7    9    5    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7   15                                                  
CONECT   10   11    9   22                                                  
CONECT   11   10   12   32                                                  
CONECT   12   13   11   33                                                  
CONECT   13   14   19   15   12                                             
CONECT   14   13   34   35   36                                             
CONECT   15    9   16   13                                                  
CONECT   16   17   15   37                                                  
CONECT   17   18   16   38   39                                             
CONECT   18   17   19   40   41                                             
CONECT   19   20   21   18   13                                             
CONECT   20   19   42   43   44                                             
CONECT   21   19   45   46   47                                             
CONECT   22   10    4   23                                                  
CONECT   23   22                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    6                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -1.1884    5.5806    2.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    5.2514    1.4298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1961    6.2050    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    3.7878    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    2.9491    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    3.3685    1.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.5166    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    0.8221    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    1.0118    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.8352   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.3609   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.0564   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -1.0156   -0.7404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2272   -1.5847    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.3726   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -1.0197   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -2.3853   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -3.1027   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -2.1497   -1.8588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0401   -1.5461   -3.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -3.0216   -1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    3.2563    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    3.9671    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    5.5337    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    4.8902    3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    6.5949    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    5.4674    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    6.1815   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    7.2367    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    5.9582   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    2.5606    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    2.0886   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -0.2489   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.3858    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -0.8129    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -1.9790    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -0.5437   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -2.2858   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -3.0030   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -3.6324   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -3.8887   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -2.3357   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811   -0.8469   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -1.0080   -3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -3.5898   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -3.7555   -2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -2.4247   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 17 18  1  0
  9 10  2  0
 13 14  1  1
  9  7  1  0
 19 20  1  6
  7  5  1  0
 19 21  1  0
  5  4  2  0
 15  9  1  0
 17 16  1  0
 18 19  1  0
 10 22  1  0
  4 22  1  0
 19 13  1  0
  7  8  2  0
 15 16  2  0
 22 23  2  0
 15 13  1  0
  5  6  1  0
 13 12  1  0
  4  2  1  0
 12 11  2  0
  2  1  1  0
  2  3  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 16 37  1  0
 12 33  1  0
 11 32  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
  6 31  1  0
  2 27  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₃

Average Mass

312.4090 Da

Monoisotopic Mass

312.17254 Da

IUPAC Name

(8aR)-3-hydroxy-8,8,8a-trimethyl-2-(propan-2-yl)-1,4,6,7,8,8a-hexahydrophenanthrene-1,4-dione

Traditional Name

(8aR)-3-hydroxy-2-isopropyl-8,8,8a-trimethyl-6,7-dihydrophenanthrene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C2=C(C1=O)C1=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1(C([H])=C2[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O3/c1-11(2)14-16(21)12-8-10-20(5)13(7-6-9-19(20,3)4)15(12)18(23)17(14)22/h7-8,10-11,22H,6,9H2,1-5H3/t20-/m0/s1

InChI Key

ILUSAGMQCJWVIM-FQEVSTJZSA-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
Salvia przewalskii	JEOL database	Ohsaki, A., et al, Tetrahedron Lett. 52, 1375 (2011)

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	3.97	ALOGPS
logP	3.97	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.11	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.58 m³·mol⁻¹	ChemAxon
Polarizability	35.33 Å³	ChemAxon
Number of Rings	3	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

Ohsaki, A., et al. (2011). Ohsaki, A., et al, Tetrahedron Lett. 52, 1375 (2011). Tetrahedron Lett.

Showing NP-Card for salviskinone A (NP0040331)

MOL for NP0040331 (salviskinone A)

3D MOL for NP0040331 (salviskinone A)

3D SDF for NP0040331 (salviskinone A)

3D-SDF for NP0040331 (salviskinone A)

PDB for NP0040331 (salviskinone A)

3D PDB for NP0040331 (salviskinone A)

SMILES for NP0040331 (salviskinone A)

INCHI for NP0040331 (salviskinone A)

Structure for NP0040331 (salviskinone A)

3D Structure for NP0040331 (salviskinone A)