NP-MRD: Showing NP-Card for rossinone A (NP0038779)

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Record Information

Version

2.0

Created at

2021-06-20 21:23:02 UTC

Updated at

2021-06-30 00:11:45 UTC

NP-MRD ID

NP0038779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rossinone A

Provided By

JEOL Database JEOL Logo

Description

Rossinone A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. rossinone A is found in Aplidium species. rossinone A was first documented in 2009 (Appleton,, D. R., et al.). Based on a literature review very few articles have been published on Rossinone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123233D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123233D          

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    0.3186   -1.3768    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -1.8023    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.2704    3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    1.8009    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    3.6087    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    2.0520   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -0.4024   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -2.4936    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  0  0  0  0
 11  9  2  0  0  0  0
 22 23  2  0  0  0  0
  9  7  1  0  0  0  0
 18 17  1  0  0  0  0
  7  5  1  0  0  0  0
 24 18  2  0  0  0  0
  5  4  1  0  0  0  0
 17 16  1  0  0  0  0
  4  2  2  3  0  0  0
  2  1  1  0  0  0  0
 16 14  2  0  0  0  0
 24 25  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 13 12  1  0  0  0  0
  7  8  2  0  0  0  0
 19 20  2  0  0  0  0
  2  3  1  0  0  0  0
 12 11  1  0  0  0  0
  5  6  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 19 49  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 16 46  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 11 38  1  0  0  0  0
  5 33  1  6  0  0  0
  4 32  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 25 53  1  0  0  0  0
 21 50  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  6 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(O[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C(=O)[C@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-14(2)12-20(24)21(25)16(4)7-5-6-15(3)8-9-17-13-18(22)10-11-19(17)23/h7-8,10-13,20,22-24H,5-6,9H2,1-4H3/b15-8+,16-7+/t20-/m1/s1

> <INCHI_KEY>
RLXJEEFFCLVVPH-CKDJIIMFSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.451

> <EXACT_MASS>
344.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.44134077613187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,6E,10E)-12-(2,5-dihydroxyphenyl)-4-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-5-one

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
5.0316689000000006

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.406466860447523

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.533205432597269

> <JCHEM_PKA_STRONGEST_BASIC>
-3.658783567025627

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
103.8992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6E,10E)-12-(2,5-dihydroxyphenyl)-4-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
   -0.6663   -0.5356   -3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    0.4383   -3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.0086   -3.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    1.5893   -2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.6762   -2.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8030    3.8470   -2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    2.9501   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    3.7515   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    2.2360    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.9120    1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    1.0756    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    0.1828    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.1426    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.9582    2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -0.6170    3.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.1025    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -0.8470    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -0.0825    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.3083    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    2.0575    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    3.3944    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.4569   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.0801   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -0.6836    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -2.0295    0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -1.4997   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -0.1853   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.6920   -4.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -0.1839   -4.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -0.9130   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    0.7546   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    1.7850   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    2.4758   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    4.1816   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    2.8160    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.9781    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    2.5091    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.6477   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -0.0414    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6754    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -1.6758    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.7927    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.7135    4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    0.4074    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -1.2952    4.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -1.3768    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -1.8023    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.2704    3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    1.8009    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    3.6087    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    2.0520   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -0.4024   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -2.4936    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  0
 11  9  2  0
 22 23  2  0
  9  7  1  0
 18 17  1  0
  7  5  1  0
 24 18  2  0
  5  4  1  0
 17 16  1  0
  4  2  2  3
  2  1  1  0
 16 14  2  0
 24 25  1  0
 18 19  1  0
 20 21  1  0
 14 13  1  0
 14 15  1  0
 23 24  1  0
  9 10  1  0
 13 12  1  0
  7  8  2  0
 19 20  2  0
  2  3  1  0
 12 11  1  0
  5  6  1  0
 22 51  1  0
 23 52  1  0
 19 49  1  0
 17 47  1  0
 17 48  1  0
 16 46  1  0
 13 41  1  0
 13 42  1  0
 12 39  1  0
 12 40  1  0
 11 38  1  0
  5 33  1  6
  4 32  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 25 53  1  0
 21 50  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  6 34  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      -0.666  -0.536  -3.277  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.461   0.438  -3.044  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.778   0.009  -3.627  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.238   1.589  -2.377  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.212   2.676  -2.018  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.803   3.847  -2.724  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.159   2.950  -0.497  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.335   3.752  -0.031  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.094   2.236   0.450  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.223   2.912   1.787  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.683   1.076   0.101  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.541   0.183   0.964  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.833  -1.143   1.301  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.569  -0.958   2.126  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.793  -0.617   3.574  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.357  -1.103   1.551  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.989  -0.847   2.178  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.906  -0.083   1.247  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.723   1.308   1.123  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.543   2.058   0.282  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.340   3.394   0.106  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.575   1.457  -0.423  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.761   0.080  -0.321  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.920  -0.684   0.490  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.152  -2.030   0.479  0.00  0.00           O+0
HETATM   26  H   UNK     0      -0.434  -1.500  -2.813  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.615  -0.185  -2.857  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.817  -0.692  -4.350  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.669  -0.184  -4.700  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.119  -0.913  -3.144  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.567   0.755  -3.513  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.780   1.785  -2.040  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.242   2.476  -2.317  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.013   4.182  -2.258  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.292   2.816   2.355  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.439   3.978   1.654  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.031   2.509   2.400  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.504   0.648  -0.881  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.458  -0.041   0.406  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.866   0.675   1.884  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.607  -1.676   0.368  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.527  -1.793   1.850  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.889  -0.714   4.181  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.162   0.407   3.676  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.534  -1.295   4.011  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.319  -1.377   0.496  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.438  -1.802   2.469  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.905  -0.270   3.106  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.938   1.801   1.689  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.413   3.609   0.349  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.216   2.052  -1.066  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.554  -0.402  -0.887  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.377  -2.494   0.829  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   29   30   31                                             
CONECT    4    5    2   32                                                  
CONECT    5    7    4    6   33                                             
CONECT    6    5   34                                                       
CONECT    7    9    5    8                                                  
CONECT    8    7                                                            
CONECT    9   11    7   10                                                  
CONECT   10    9   35   36   37                                             
CONECT   11    9   12   38                                                  
CONECT   12   13   11   39   40                                             
CONECT   13   14   12   41   42                                             
CONECT   14   16   13   15                                                  
CONECT   15   14   43   44   45                                             
CONECT   16   17   14   46                                                  
CONECT   17   18   16   47   48                                             
CONECT   18   17   24   19                                                  
CONECT   19   18   20   49                                                  
CONECT   20   22   21   19                                                  
CONECT   21   20   50                                                       
CONECT   22   20   23   51                                                  
CONECT   23   22   24   52                                                  
CONECT   24   18   25   23                                                  
CONECT   25   24   53                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   25                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

RDKit          3D

53 53  0  0  0  0  0  0  0  0999 V2000
   -0.6663   -0.5356   -3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    0.4383   -3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.0086   -3.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    1.5893   -2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.6762   -2.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8030    3.8470   -2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    2.9501   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    3.7515   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    2.2360    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.9120    1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    1.0756    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    0.1828    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.1426    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.9582    2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -0.6170    3.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.1025    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -0.8470    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -0.0825    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.3083    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    2.0575    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    3.3944    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.4569   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.0801   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -0.6836    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -2.0295    0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -1.4997   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -0.1853   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.6920   -4.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -0.1839   -4.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -0.9130   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    0.7546   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    1.7850   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    2.4758   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    4.1816   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    2.8160    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.9781    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    2.5091    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.6477   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -0.0414    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6754    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -1.6758    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.7927    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.7135    4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    0.4074    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -1.2952    4.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -1.3768    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -1.8023    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.2704    3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    1.8009    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    3.6087    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    2.0520   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -0.4024   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -2.4936    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  2  0
 22 23  2  0
  9  7  1  0
 18 17  1  0
  7  5  1  0
 24 18  2  0
  5  4  1  0
 17 16  1  0
  4  2  2  3
  2  1  1  0
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 24 25  1  0
 18 19  1  0
 20 21  1  0
 14 13  1  0
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 23 24  1  0
  9 10  1  0
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  7  8  2  0
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  2  3  1  0
 12 11  1  0
  5  6  1  0
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 23 52  1  0
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 17 47  1  0
 17 48  1  0
 16 46  1  0
 13 41  1  0
 13 42  1  0
 12 39  1  0
 12 40  1  0
 11 38  1  0
  5 33  1  6
  4 32  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 25 53  1  0
 21 50  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  6 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₄

Average Mass

344.4510 Da

Monoisotopic Mass

344.19876 Da

IUPAC Name

(4R,6E,10E)-12-(2,5-dihydroxyphenyl)-4-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-5-one

Traditional Name

(4R,6E,10E)-12-(2,5-dihydroxyphenyl)-4-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-5-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(O[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C(=O)[C@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H28O4/c1-14(2)12-20(24)21(25)16(4)7-5-6-15(3)8-9-17-13-18(22)10-11-19(17)23/h7-8,10-13,20,22-24H,5-6,9H2,1-4H3/b15-8+,16-7+/t20-/m1/s1

InChI Key

RLXJEEFFCLVVPH-CKDJIIMFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplidium sp.	JEOL database	Appleton,, D. R., et al, J. Org. Chem. 74, 9195 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Prenylbenzoquinol
Fatty alcohol
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Acyloin
Monocyclic benzene moiety
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Acryloyl-group
Alpha-hydroxy ketone
Enone
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.98	ALOGPS
logP	5.03	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.9 m³·mol⁻¹	ChemAxon
Polarizability	37.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

27024400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44557687

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Appleton,, D. R., et al. (2009). Appleton,, D. R., et al, J. Org. Chem. 74, 9195 (2009). J. Org. Chem..

Showing NP-Card for rossinone A (NP0038779)

MOL for NP0038779 (rossinone A)

3D MOL for NP0038779 (rossinone A)

3D SDF for NP0038779 (rossinone A)

3D-SDF for NP0038779 (rossinone A)

PDB for NP0038779 (rossinone A)

3D PDB for NP0038779 (rossinone A)

SMILES for NP0038779 (rossinone A)

INCHI for NP0038779 (rossinone A)

Structure for NP0038779 (rossinone A)

3D Structure for NP0038779 (rossinone A)