NP-MRD: Showing NP-Card for (2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one (NP0239044)

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Record Information

Version

2.0

Created at

2022-09-06 22:32:44 UTC

Updated at

2022-09-06 22:32:44 UTC

NP-MRD ID

NP0239044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one

Description

(2R)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2R)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. (2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one is found in Helichrysum platypterum. Based on a literature review very few articles have been published on (2R)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2R)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200322D          

 48 49  0  0  1  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 30 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 45  2  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 47  2  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
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  3  5  1  0
  5  6  2  0
  5  7  1  0
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 47  7  1  0
 45 27  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  1
  4 55  1  0
  4 56  1  0
  4 57  1  0
  9 58  1  0
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 11 60  1  0
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 26 82  1  0
 26 83  1  0
 26 84  1  0
 29 85  1  0
 31 86  1  0
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 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 37 95  1  0
 41 96  1  6
 42 97  1  0
 42 98  1  0
 42 99  1  0
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 46105  1  0
 48106  1  0
M  END


  Mrv1652309072200322D          

 48 49  0  0  1  0            999 V2000
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   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -3.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 30 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 45  2  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 47  2  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(C(CCCCC(C)C)C2=C(O)C(CC=C(C)C)=C(O)C(C(=O)[C@H](C)CC)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O8/c1-11-24(9)33(41)31-37(45)27(19-17-22(5)6)35(43)29(39(31)47)26(16-14-13-15-21(3)4)30-36(44)28(20-18-23(7)8)38(46)32(40(30)48)34(42)25(10)12-2/h17-18,21,24-26,43-48H,11-16,19-20H2,1-10H3/t24-,25-/m1/s1

> <INCHI_KEY>
ZQOYQOOLMSLSSW-JWQCQUIFSA-N

> <FORMULA>
C40H58O8

> <MOLECULAR_WEIGHT>
666.896

> <EXACT_MASS>
666.413168828

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.44321213071346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2R)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one

> <JCHEM_LOGP>
13.589140047333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.2146894337079575

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.837788172538027

> <JCHEM_PKA_STRONGEST_BASIC>
-4.787722734751495

> <JCHEM_POLAR_SURFACE_AREA>
155.51999999999998

> <JCHEM_REFRACTIVITY>
196.67880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2R)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.199  -6.321   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   47                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   47                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19   28   45                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   45                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   38   27   46                                                  
CONECT   46   45                                                            
CONECT   47   18    7   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₈

Average Mass

666.8960 Da

Monoisotopic Mass

666.41317 Da

IUPAC Name

(2R)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2R)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one

Traditional Name

(2R)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2R)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(C(CCCCC(C)C)C2=C(O)C(CC=C(C)C)=C(O)C(C(=O)[C@H](C)CC)=C2O)=C1O

InChI Identifier

InChI=1S/C40H58O8/c1-11-24(9)33(41)31-37(45)27(19-17-22(5)6)35(43)29(39(31)47)26(16-14-13-15-21(3)4)30-36(44)28(20-18-23(7)8)38(46)32(40(30)48)34(42)25(10)12-2/h17-18,21,24-26,43-48H,11-16,19-20H2,1-10H3/t24-,25-/m1/s1

InChI Key

ZQOYQOOLMSLSSW-JWQCQUIFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Helichrysum platypterum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Alkyl-phenylketone
Diphenylmethane
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phenylketone
Phenylpropane
Phloroglucinol derivative
Benzoyl
Aryl ketone
Aryl alkyl ketone
Phenol
Vinylogous acid
Ketone
Polyol
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	13.59	ChemAxon
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.52 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	196.68 m³·mol⁻¹	ChemAxon
Polarizability	76.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162974243

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one (NP0239044)

MOL for NP0239044 ((2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one)

3D MOL for NP0239044 ((2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one)

3D SDF for NP0239044 ((2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one)

3D-SDF for NP0239044 ((2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one)

PDB for NP0239044 ((2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one)

3D PDB for NP0239044 ((2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one)

SMILES for NP0239044 ((2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one)

INCHI for NP0239044 ((2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one)

Structure for NP0239044 ((2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one)

3D Structure for NP0239044 ((2r)-2-methyl-1-(2,4,6-trihydroxy-3-{6-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-[(2r)-2-methylbutanoyl]phenyl]heptyl}-5-(3-methylbut-2-en-1-yl)phenyl)butan-1-one)