NP-MRD: Showing NP-Card for Saprirearine (NP0001515)

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Record Information

Version

2.0

Created at

2020-08-21 00:42:15 UTC

Updated at

2021-08-10 02:54:53 UTC

NP-MRD ID

NP0001515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saprirearine

Description

(9AS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Saprirearine is found in Salvia prionitis . Based on a literature review very few articles have been published on (9aS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308212002422D          

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M  END

NP0001515
     RDKit          3D

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M  END


  Mrv1652308212002422D          

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M  END
> <DATABASE_ID>
NP0001515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C(=O)C(=C([H])C3=C1C(=C(C([H])=C3[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C(=C([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17?,20-/m0/s1

> <INCHI_KEY>
DLCPEPBEODTUSV-OZBJMMHXSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.41

> <EXACT_MASS>
296.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.04136530988332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9aS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
5.006105510000001

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.069903881341236

> <JCHEM_PKA_STRONGEST_BASIC>
-4.080424042301343

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
91.036

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9aS)-9a-hydroxy-2-isopropyl-6-methyl-9-(prop-1-en-2-yl)-8,9-dihydro-7H-phenalen-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

NP0001515
     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.6788    3.3967   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    2.5822    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345    3.2324    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1341    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    0.4238    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.2752   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.3702   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -2.6425   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -3.0732   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -3.6208   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -3.2344   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.9089   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -0.9502   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.4875   -0.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3843    1.0402   -1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    0.6588    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    1.7989    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -0.3709   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -0.0787   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    0.8506   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.4417    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -1.5999   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    4.4772   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558    3.1384   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    2.5955    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    3.3830    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    4.2319    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.9651    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.4025    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158    1.1077    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -0.6786   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.4238   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -3.4340    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -3.9145   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -2.2945   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -4.6419   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -3.9773   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    0.4475   -2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927   -1.0311   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    0.5170   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.8132   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.9010   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.2352    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.5490    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0341    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -2.3676   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  2  0
 14  4  1  0
 13  7  1  0
 22 12  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
M  END

HEADER    PROTEIN                                 21-AUG-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-AUG-20         0                                  
HETATM    1  H   UNK     0      -2.874  -3.850   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       0.000   1.540   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       5.335  -0.000   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       2.667   1.540   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       4.565  -4.414   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       6.105  -1.746   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       3.514  -5.907   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.205  -4.710   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       0.643  -6.766   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.025  -6.766   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -4.171  -4.953   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.378  -5.986   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -2.874  -6.930   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.206  -6.930   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -4.400   0.718   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.541  -0.770   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.400  -2.258   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      -1.127   1.540   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.207   1.540   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10   27                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   37                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15                                                            
CONECT   17   12   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   11   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24    3   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37    6   38   39   43                                             
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   37   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

COMPND    NP0001515
HETATM    1  C1  UNL     1      -0.679   3.397  -0.155  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.169   2.582   0.720  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.034   3.232   1.799  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.005   1.134   0.818  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.333   0.424   1.004  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.788  -0.275  -0.292  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.787  -1.370  -0.494  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.183  -2.643  -0.725  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.587  -3.073  -0.818  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.196  -3.621  -0.887  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.125  -3.234  -0.802  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.485  -1.909  -0.561  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.459  -0.950  -0.404  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.159   0.488  -0.216  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.384   1.040  -1.513  1.00  0.00           O  
HETATM   16  C15 UNL     1       1.287   0.659   0.044  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.734   1.799   0.470  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.267  -0.371  -0.142  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.739  -0.079  -0.016  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.218   0.851  -1.087  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.042   0.442   1.386  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.885  -1.600  -0.428  1.00  0.00           C  
HETATM   23  H1  UNL     1      -0.907   4.477  -0.074  1.00  0.00           H  
HETATM   24  H2  UNL     1      -0.056   3.138  -0.982  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.118   2.595   2.677  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.020   3.383   1.304  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.630   4.232   2.029  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.455   0.965   1.807  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.171  -0.402   1.722  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.116   1.108   1.332  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.794  -0.679  -0.055  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.773   0.424  -1.133  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.888  -3.434   0.200  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.642  -3.914  -1.540  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.272  -2.295  -1.203  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.484  -4.642  -1.074  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.915  -3.977  -0.924  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.057   0.448  -2.168  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.293  -1.031  -0.109  1.00  0.00           H  
HETATM   40  H18 UNL     1       5.203   0.517  -1.480  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.514   0.813  -1.937  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.309   1.901  -0.751  1.00  0.00           H  
HETATM   43  H21 UNL     1       3.203   0.235   2.088  1.00  0.00           H  
HETATM   44  H22 UNL     1       4.162   1.549   1.359  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.997   0.034   1.768  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.656  -2.368  -0.560  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3    4
CONECT    3   25   26   27
CONECT    4    5   14   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    8   13
CONECT    8    9   10
CONECT    9   33   34   35
CONECT   10   11   11   36
CONECT   11   12   37
CONECT   12   13   13   22
CONECT   13   14
CONECT   14   15   16
CONECT   15   38
CONECT   16   17   17   18
CONECT   18   19   22   22
CONECT   19   20   21   39
CONECT   20   40   41   42
CONECT   21   43   44   45
CONECT   22   46
END

NP0001515
     RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -0.6788    3.3967   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    2.5822    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345    3.2324    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1341    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    0.4238    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.2752   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.3702   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -2.6425   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -3.0732   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -3.6208   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -3.2344   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.9089   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -0.9502   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.4875   -0.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3843    1.0402   -1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    0.6588    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    1.7989    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -0.3709   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -0.0787   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    0.8506   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.4417    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -1.5999   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    4.4772   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558    3.1384   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    2.5955    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    3.3830    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    4.2319    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.9651    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.4025    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158    1.1077    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -0.6786   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.4238   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -3.4340    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -3.9145   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -2.2945   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -4.6419   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -3.9773   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    0.4475   -2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927   -1.0311   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    0.5170   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.8132   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.9010   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.2352    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.5490    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0341    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -2.3676   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  2  0
 14  4  1  0
 13  7  1  0
 22 12  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₂

Average Mass

296.4100 Da

Monoisotopic Mass

296.17763 Da

IUPAC Name

(9aS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one

Traditional Name

(9aS)-9a-hydroxy-2-isopropyl-6-methyl-9-(prop-1-en-2-yl)-8,9-dihydro-7H-phenalen-1-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C(=O)C(=C([H])C3=C1C(=C(C([H])=C3[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C(=C([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17?,20-/m0/s1

InChI Key

DLCPEPBEODTUSV-OZBJMMHXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz MHz, CDCL3, experimental)	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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz, CDCL3, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-08-21	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Salvia prionitis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Naphthalene
Tertiary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	3.86	ALOGPS
logP	5.01	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.04 m³·mol⁻¹	ChemAxon
Polarizability	34.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

20057080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12051548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Saprirearine (NP0001515)

MOL for NP0001515 (Saprirearine)

3D MOL for NP0001515 (Saprirearine)

3D SDF for NP0001515 (Saprirearine)

3D-SDF for NP0001515 (Saprirearine)

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3D PDB for NP0001515 (Saprirearine)

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INCHI for NP0001515 (Saprirearine)

Structure for NP0001515 (Saprirearine)

3D Structure for NP0001515 (Saprirearine)