NP-MRD: Showing NP-Card for (2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one (NP0252876)

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Record Information

Version

2.0

Created at

2022-09-07 16:33:09 UTC

Updated at

2022-09-07 16:33:10 UTC

NP-MRD ID

NP0252876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one

Description

(2R)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one 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. (2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one is found in Achyrocline alata, Helichrysum monticola and Helichrysum stenopterum. Based on a literature review very few articles have been published on (2R)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218332D          

 25 25  0  0  1  0            999 V2000
    2.1434    3.7125    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
    1.4289    2.4750    0.0000 C   0  0  1  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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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    1.2375    0.0000 O   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
    0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -2.1434   -1.2375    0.0000 C   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -2.8579   -4.9500    0.0000 C   0  0  0  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
    0.0000    0.8250    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 24  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
   -5.6524    1.2428    2.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249    0.9963    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    0.9971   -0.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4847    2.3835    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838    0.0066    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -0.5491    1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -0.3779   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    0.1477   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    1.0435   -2.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -0.2057   -2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -1.1190   -2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.4463   -2.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -1.6461   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -2.5954   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.8986    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -2.0921    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -3.1201   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -1.2449    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -0.4724   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.3185    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    1.6398    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    2.3830   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888    2.4276    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -1.2902    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -1.8108    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278    2.0943    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971    1.5162    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427    0.3519    3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911   -0.0086    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.8100    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    0.8165   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    2.9028    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    2.9946   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    2.3340    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    1.4228   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    0.2080   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -2.0876   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -3.3617   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842   -3.1789    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -1.0884    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -3.5466   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -3.9280   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279   -2.6167   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -1.8743    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -0.4964    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    0.2022   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -1.1808   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -0.1827    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    2.2425   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    3.4780   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    2.0978   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    1.9026    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    2.4431    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    3.4601    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -2.4440    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 13 24  2  0
 24 25  1  0
 24  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  6
  4 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
M  END


  Mrv1652309072218332D          

 25 25  0  0  1  0            999 V2000
    2.1434    3.7125    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
    1.4289    2.4750    0.0000 C   0  0  1  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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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    1.2375    0.0000 O   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
    0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -2.1434   -1.2375    0.0000 C   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -2.8579   -4.9500    0.0000 C   0  0  0  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
    0.0000    0.8250    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 24  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)C1=C(O)C=C(O)C(C\C=C(/C)CCC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-6-15(5)20(24)19-18(23)12-17(22)16(21(19)25)11-10-14(4)9-7-8-13(2)3/h8,10,12,15,22-23,25H,6-7,9,11H2,1-5H3/b14-10+/t15-/m1/s1

> <INCHI_KEY>
YMYBAWFGDGMZLY-YVGNARHYSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.43123719493782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one

> <JCHEM_LOGP>
6.996569434333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.552793815615678

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.783332245839176

> <JCHEM_PKA_STRONGEST_BASIC>
-4.611661447442061

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
104.2513

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334   2.310   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   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   13    7   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₄

Average Mass

346.4670 Da

Monoisotopic Mass

346.21441 Da

IUPAC Name

(2R)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one

Traditional Name

(2R)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)C1=C(O)C=C(O)C(C\C=C(/C)CCC=C(C)C)=C1O

InChI Identifier

InChI=1S/C21H30O4/c1-6-15(5)20(24)19-18(23)12-17(22)16(21(19)25)11-10-14(4)9-7-8-13(2)3/h8,10,12,15,22-23,25H,6-7,9,11H2,1-5H3/b14-10+/t15-/m1/s1

InChI Key

YMYBAWFGDGMZLY-YVGNARHYSA-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
Achyrocline alata	LOTUS Database	35616633
Helichrysum monticola	LOTUS Database	35616633
Helichrysum stenopterum	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
Acylphloroglucinol derivative
Butyrophenone
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Benzenetriol
Phenylpropane
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Polyol
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	7	ChemAxon
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-4.6	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	104.25 m³·mol⁻¹	ChemAxon
Polarizability	39.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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

163189368

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one (NP0252876)

MOL for NP0252876 ((2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one)

3D MOL for NP0252876 ((2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one)

3D SDF for NP0252876 ((2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one)

3D-SDF for NP0252876 ((2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one)

PDB for NP0252876 ((2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one)

3D PDB for NP0252876 ((2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one)

SMILES for NP0252876 ((2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one)

INCHI for NP0252876 ((2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one)

Structure for NP0252876 ((2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one)

3D Structure for NP0252876 ((2r)-1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one)