NP-MRD: Showing NP-Card for 4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (NP0290431)

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Record Information

Version

2.0

Created at

2022-09-09 21:06:43 UTC

Updated at

2022-09-09 21:06:44 UTC

NP-MRD ID

NP0290431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

Description

4-[(1S)-1-{2,4-dihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is found in Myrtus communis. Based on a literature review very few articles have been published on 4-[(1S)-1-{2,4-dihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223062D          

 47 49  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    3.5724   -1.2375    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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  9 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 30 31  2  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 43 45  1  0  0  0  0
 28 46  2  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

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  7  9  1  0
 22 11  1  0
 41 30  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
 24 70  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 10 56  1  1
 27 77  1  0
 29 78  1  6
 43 92  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 47 99  1  0
  2 51  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  8 55  1  0
 13 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
M  END


  Mrv1652309092223062D          

 47 49  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -5.7252    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
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -4.8067    0.0000 C   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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -5.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    4.2868   -1.6500    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
    3.5724   -1.2375    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  9 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 28 46  2  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290431

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O9/c1-16(2)21(23-29(42)35(7,8)33(46)36(9,10)30(23)43)19-15-20(28(41)25(27(19)40)26(39)18(5)6)22(17(3)4)24-31(44)37(11,12)34(47)38(13,14)32(24)45/h15-18,21-22,40-42,44H,1-14H3/t21-,22+

> <INCHI_KEY>
KNHSQMWZYUCAIP-SZPZYZBQSA-N

> <FORMULA>
C38H52O9

> <MOLECULAR_WEIGHT>
652.825

> <EXACT_MASS>
652.361133254

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.83535924448397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S)-1-{2,4-dihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

> <JCHEM_LOGP>
10.197630463333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.681483559315039

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.021212566593023

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9593348388108724

> <JCHEM_POLAR_SURFACE_AREA>
166.26999999999998

> <JCHEM_REFRACTIVITY>
183.16500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S)-1-{2,4-dihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.517  -8.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.527 -10.687   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.194 -10.687   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.184  -8.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.519  -8.973   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.529 -10.687   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.810  -9.454   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.808 -10.687   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.803  -7.861   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   46                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   27                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   11   23                                                  
CONECT   23   22                                                            
CONECT   24   10   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    9   28                                                       
CONECT   28   27   29   46                                                  
CONECT   29   28   30   43                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   30   42                                                  
CONECT   42   41                                                            
CONECT   43   29   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   28    6   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₉

Average Mass

652.8250 Da

Monoisotopic Mass

652.36113 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H52O9/c1-16(2)21(23-29(42)35(7,8)33(46)36(9,10)30(23)43)19-15-20(28(41)25(27(19)40)26(39)18(5)6)22(17(3)4)24-31(44)37(11,12)34(47)38(13,14)32(24)45/h15-18,21-22,40-42,44H,1-14H3/t21-,22+

InChI Key

KNHSQMWZYUCAIP-SZPZYZBQSA-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
Myrtus communis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Phenylpropane
Benzoyl
M-benzoquinone
Quinone
Resorcinol
Aryl alkyl ketone
Phenol
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Cyclic ketone
Enol
Hydrocarbon derivative
Organic oxide
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	10.2	ChemAxon
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	166.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	183.16 m³·mol⁻¹	ChemAxon
Polarizability	70.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162896757

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (NP0290431)

MOL for NP0290431 (4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione)

3D MOL for NP0290431 (4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione)

3D SDF for NP0290431 (4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione)

3D-SDF for NP0290431 (4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione)

PDB for NP0290431 (4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione)

3D PDB for NP0290431 (4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione)

SMILES for NP0290431 (4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione)

INCHI for NP0290431 (4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione)

Structure for NP0290431 (4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione)

3D Structure for NP0290431 (4-[(1s)-1-{2,4-dihydroxy-5-[(1r)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-3-(2-methylpropanoyl)phenyl}-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione)