NP-MRD: Showing NP-Card for 1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one (NP0147757)

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Record Information

Version

2.0

Created at

2022-09-02 03:25:19 UTC

Updated at

2022-09-02 03:25:19 UTC

NP-MRD ID

NP0147757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one

Description

3'-Geranyl-4,2',4',5',6'-pentahydroxydihydrochalcone belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 3'-geranyl-4,2',4',5',6'-pentahydroxydihydrochalcone is considered to be a flavonoid. 1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one is found in Helichrysum monticola. Based on a literature review very few articles have been published on 3'-Geranyl-4,2',4',5',6'-pentahydroxydihydrochalcone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205252D          

 31 32  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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   -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  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   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
    4.2868   -4.1250    0.0000 O   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 O   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  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 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 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 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  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
    1.4289   -2.4750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  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  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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 18 30  2  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
    6.5178    0.2788   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555    0.6136   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    1.0975   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818    0.4840    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -0.0003    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    1.0609    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.4835    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.1271   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.3230    2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -0.1987    2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -0.6653    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.9238    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -2.7091    1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -2.4063   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -3.6598   -0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.6597   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -2.1119   -1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -0.3895   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.3542   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -0.1622   -1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    1.6886   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    1.5297    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    0.7830    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -0.5740    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010   -1.2755   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968   -0.5525   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -1.2244   -1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7661    0.8409   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962    1.5181   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    0.0944    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    1.3166    1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -0.7773   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932    0.8986   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819    0.4570   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9700    0.9352    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.1871   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2027    0.6321   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045    0.7163    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2120   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -0.9329    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    1.3154    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.9458    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.4216   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -0.9334   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    0.6787   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    0.6588    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -1.0320    3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    0.5731    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -2.4762    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -4.0323   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -2.9865   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    2.3998   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    2.1771   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874    0.9625    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    2.5157    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197   -1.1180    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818   -2.3466   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9029   -1.5305   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5794    1.3764   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508    2.5993   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    1.8467    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  4  2  3
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 18 30  2  0
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 30 11  1  0
 29 23  1  0
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  3 36  1  0
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  8 43  1  0
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 22 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
M  END


  Mrv1652309022205252D          

 31 32  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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   -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  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   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
    4.2868   -4.1250    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 O   0  0  0  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
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  2  0  0  0  0
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 18 30  2  0  0  0  0
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 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C(O)=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O6/c1-15(2)5-4-6-16(3)7-13-19-22(28)21(24(30)25(31)23(19)29)20(27)14-10-17-8-11-18(26)12-9-17/h5,7-9,11-12,26,28-31H,4,6,10,13-14H2,1-3H3/b16-7+

> <INCHI_KEY>
NMIIWAISRYUHLN-FRKPEAEDSA-N

> <FORMULA>
C25H30O6

> <MOLECULAR_WEIGHT>
426.509

> <EXACT_MASS>
426.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.26419006286319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
6.980256485333333

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.362314114654925

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9441244426030755

> <JCHEM_PKA_STRONGEST_BASIC>
-4.58253061177865

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
123.73359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   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  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   30                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   18   11   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₆

Average Mass

426.5090 Da

Monoisotopic Mass

426.20424 Da

IUPAC Name

1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one

Traditional Name

1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C(O)=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C25H30O6/c1-15(2)5-4-6-16(3)7-13-19-22(28)21(24(30)25(31)23(19)29)20(27)14-10-17-8-11-18(26)12-9-17/h5,7-9,11-12,26,28-31H,4,6,10,13-14H2,1-3H3/b16-7+

InChI Key

NMIIWAISRYUHLN-FRKPEAEDSA-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 monticola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Prenylbenzoquinol
Alkyl-phenylketone
Acylphloroglucinol derivative
Butyrophenone
Aromatic monoterpenoid
Monoterpenoid
Monocyclic monoterpenoid
Phenylketone
Benzenetriol
Aryl alkyl ketone
Aryl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Polyol
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120559 )

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	4.48	ALOGPS
logP	6.98	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.94	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	123.73 m³·mol⁻¹	ChemAxon
Polarizability	47.26 Å³	ChemAxon
Number of Rings	2	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

C00008022

Chemspider ID

24846115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14282630

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one (NP0147757)

MOL for NP0147757 (1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one)

3D MOL for NP0147757 (1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one)

3D SDF for NP0147757 (1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one)

3D-SDF for NP0147757 (1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one)

PDB for NP0147757 (1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one)

3D PDB for NP0147757 (1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one)

SMILES for NP0147757 (1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one)

INCHI for NP0147757 (1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one)

Structure for NP0147757 (1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one)

3D Structure for NP0147757 (1-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,5,6-tetrahydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one)