NP-MRD: Showing NP-Card for 2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone (NP0032214)

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Record Information

Version

2.0

Created at

2021-06-19 23:04:38 UTC

Updated at

2021-06-30 00:01:15 UTC

NP-MRD ID

NP0032214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone

Provided By

JEOL Database JEOL Logo

Description

2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone is found in Artocarpus nobilis and Artocarpus nobilis. 2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone was first documented in 2006 (Jayasinghe, L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101043D          

 61 62  0  0  0  0            999 V2000
   -5.3459   -4.1816    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -4.1181    1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -3.6612    0.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7505   -4.8576   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -4.9583   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -6.2568   -2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -3.8458   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -3.0913    0.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0078   -1.6832    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -1.5920    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -0.6382    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.8182    1.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0479    1.4001    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.1666    2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.3634    3.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    1.7537    2.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    2.5624    1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    2.7781    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    3.6147   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7370    4.8798   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000    5.1064   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592    5.3324   -2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6796    5.3408   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    5.1157   -3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    2.2115    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    2.4265   -0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9496   -4.5371    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4678   -5.7342   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -6.6102   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -6.1191   -3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -7.0462   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -3.7062   -3.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -4.0912   -3.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -2.8836   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -3.0799   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -3.7473    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -1.7278    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -2.3661    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8005   -0.8285   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0496    5.5240   -4.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    5.1270   -3.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    3.1373   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 18  1  0  0  0  0
 30 31  1  0  0  0  0
 12 11  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 11  9  2  0  0  0  0
 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
  9  8  1  0  0  0  0
 23 24  2  0  0  0  0
 13 30  2  0  0  0  0
 24 25  1  0  0  0  0
  8  3  1  0  0  0  0
 25 26  2  0  0  0  0
 17 16  1  0  0  0  0
 26 28  1  0  0  0  0
  3  4  1  0  0  0  0
 28 29  2  0  0  0  0
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 16 14  2  0  0  0  0
 26 27  1  0  0  0  0
  4  5  2  3  0  0  0
 19 20  2  0  0  0  0
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  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
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 13 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
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  7 40  1  0  0  0  0
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  7 42  1  0  0  0  0
M  END

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
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   -3.9896   -4.1181    1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -3.6612    0.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3972   -6.2568   -2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -3.8458   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -3.0913    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -1.6832    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9496   -4.5371    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -2.8720   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -5.7342   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -6.6102   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3686    5.5310   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496    5.5240   -4.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    5.1270   -3.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    3.1373   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 40  1  0
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  7 42  1  0
M  END


  Mrv1652306202101043D          

 61 62  0  0  0  0            999 V2000
   -5.3459   -4.1816    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -4.1181    1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -3.6612    0.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7505   -4.8576   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -4.9583   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -6.2568   -2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -3.8458   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -3.0913    0.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0078   -1.6832    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -1.5920    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -0.6382    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.8182    1.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0479    1.4001    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.1666    2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.3634    3.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    1.7537    2.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    2.5624    1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    2.7781    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    3.6147   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    4.1216   -1.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    3.7690   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    4.6631   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    4.8691   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4797    1.5739    3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    3.0200    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    3.1243   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7789    5.1090   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686    5.5310   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496    5.5240   -4.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    5.1270   -3.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    3.1373   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 18  1  0  0  0  0
 30 31  1  0  0  0  0
 12 11  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 11  9  2  0  0  0  0
 21 22  2  0  0  0  0
 18 17  2  0  0  0  0
 22 23  1  0  0  0  0
  9  8  1  0  0  0  0
 23 24  2  0  0  0  0
 13 30  2  0  0  0  0
 24 25  1  0  0  0  0
  8  3  1  0  0  0  0
 25 26  2  0  0  0  0
 17 16  1  0  0  0  0
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  3  4  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 16 14  2  0  0  0  0
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  4  5  2  3  0  0  0
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  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
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  1 34  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C([H])C([H])=C(O[H])C(=C2O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O5/c1-17(2)15-21(31-4)16-18(3)5-11-22-25(29)14-12-23(26(22)30)24(28)13-8-19-6-9-20(27)10-7-19/h5-10,12-15,21,27,29-30H,11,16H2,1-4H3/b13-8+,18-5+/t21-/m1/s1

> <INCHI_KEY>
RMZWZXDQVAILGH-SRHDKNENSA-N

> <FORMULA>
C26H30O5

> <MOLECULAR_WEIGHT>
422.521

> <EXACT_MASS>
422.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.72323601777964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{2,4-dihydroxy-3-[(2E,5S)-5-methoxy-3,7-dimethylocta-2,6-dien-1-yl]phenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
6.430226055000001

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440947450757639

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.926427225486179

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152114241227728

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
127.1318

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-{2,4-dihydroxy-3-[(2E,5S)-5-methoxy-3,7-dimethylocta-2,6-dien-1-yl]phenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
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    3.4668    3.0200    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3686    5.5310   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496    5.5240   -4.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    5.1270   -3.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    3.1373   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 18  1  0
 30 31  1  0
 12 11  1  0
 18 19  1  0
 19 21  1  0
 11  9  2  0
 21 22  2  0
 18 17  2  0
 22 23  1  0
  9  8  1  0
 23 24  2  0
 13 30  2  0
 24 25  1  0
  8  3  1  0
 25 26  2  0
 17 16  1  0
 26 28  1  0
  3  4  1  0
 28 29  2  0
 29 23  1  0
 16 14  2  0
 26 27  1  0
  4  5  2  3
 19 20  2  0
 14 13  1  0
  9 10  1  0
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  3  2  1  0
 13 12  1  0
  2  1  1  0
 14 15  1  0
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 17 53  1  0
 16 52  1  0
 12 49  1  0
 12 50  1  0
 11 48  1  0
  8 43  1  0
  8 44  1  0
  3 35  1  6
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  6 37  1  0
  6 38  1  0
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 15 51  1  0
 31 61  1  0
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 22 55  1  0
 24 56  1  0
 25 57  1  0
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  1 33  1  0
  1 34  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.346  -4.182   0.678  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.990  -4.118   1.103  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.107  -3.661   0.066  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.751  -4.858  -0.784  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.760  -4.958  -2.128  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.397  -6.257  -2.801  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.106  -3.846  -3.079  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.830  -3.091   0.723  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.008  -1.683   1.288  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.877  -1.592   2.514  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.394  -0.638   0.694  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.434   0.818   1.079  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.048   1.400   1.269  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.695   1.167   2.435  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.253   0.363   3.449  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.943   1.754   2.633  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.503   2.562   1.645  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.817   2.778   0.445  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.396   3.615  -0.643  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.642   4.122  -1.472  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.874   3.769  -0.731  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.394   4.663  -1.585  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.835   4.869  -1.774  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.737   4.880  -0.700  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.100   5.106  -0.916  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.559   5.332  -2.209  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.878   5.558  -2.466  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.680   5.341  -3.283  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.318   5.116  -3.066  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.535   2.212   0.276  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.196   2.426  -0.869  0.00  0.00           O+0
HETATM   32  H   UNK     0      -5.466  -4.881  -0.155  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.704  -3.188   0.392  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.950  -4.537   1.517  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.601  -2.872  -0.510  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.468  -5.734  -0.201  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.232  -6.610  -3.416  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.523  -6.119  -3.446  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.158  -7.046  -2.081  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.296  -3.706  -3.804  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.021  -4.091  -3.628  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.259  -2.884  -2.586  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.017  -3.080  -0.015  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.496  -3.747   1.538  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.929  -1.728   2.248  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.596  -2.366   3.236  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.791  -0.636   3.034  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.801  -0.829  -0.202  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.012   1.001   1.990  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.980   1.359   0.297  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.422  -0.239   3.094  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.480   1.574   3.562  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.467   3.020   1.847  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.503   3.124  -0.131  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.743   5.271  -2.213  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.389   4.726   0.319  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.779   5.109  -0.069  0.00  0.00           H+0
HETATM   58  H   UNK     0      10.369   5.531  -1.628  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.050   5.524  -4.288  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.641   5.127  -3.917  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.245   3.137  -1.389  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2   35                                             
CONECT    4    3    5   36                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   37   38   39                                             
CONECT    7    5   40   41   42                                             
CONECT    8    9    3   43   44                                             
CONECT    9   11    8   10                                                  
CONECT   10    9   45   46   47                                             
CONECT   11   12    9   48                                                  
CONECT   12   11   13   49   50                                             
CONECT   13   30   14   12                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   51                                                       
CONECT   16   17   14   52                                                  
CONECT   17   18   16   53                                                  
CONECT   18   30   19   17                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   54                                                  
CONECT   22   21   23   55                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   56                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   58                                                       
CONECT   28   26   29   59                                                  
CONECT   29   28   23   60                                                  
CONECT   30   18   31   13                                                  
CONECT   31   30   61                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

RDKit          3D

61 62  0  0  0  0  0  0  0  0999 V2000
   -5.3459   -4.1816    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -4.1181    1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -3.6612    0.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7505   -4.8576   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -4.9583   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -6.2568   -2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -3.8458   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -3.0913    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -1.6832    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -1.5920    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3963    3.6147   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8735    3.7690   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    4.6631   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    4.8691   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370    4.8798   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000    5.1064   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592    5.3324   -2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784    5.5581   -2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    5.3408   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    5.1157   -3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    2.2115    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    2.4265   -0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -4.8806   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -3.1878    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496   -4.5371    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -2.8720   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -5.7342   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -6.6102   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -6.1191   -3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -7.0462   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -3.7062   -3.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -4.0912   -3.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -2.8836   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -3.0799   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -3.7473    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -1.7278    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -2.3661    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -0.6357    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -0.8285   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    1.0006    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.3593    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -0.2390    3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    1.5739    3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    3.0200    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    3.1243   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    5.2709   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888    4.7265    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    5.1090   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686    5.5310   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496    5.5240   -4.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    5.1270   -3.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    3.1373   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 18  1  0
 30 31  1  0
 12 11  1  0
 18 19  1  0
 19 21  1  0
 11  9  2  0
 21 22  2  0
 18 17  2  0
 22 23  1  0
  9  8  1  0
 23 24  2  0
 13 30  2  0
 24 25  1  0
  8  3  1  0
 25 26  2  0
 17 16  1  0
 26 28  1  0
  3  4  1  0
 28 29  2  0
 29 23  1  0
 16 14  2  0
 26 27  1  0
  4  5  2  3
 19 20  2  0
 14 13  1  0
  9 10  1  0
  5  6  1  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 14 15  1  0
  5  7  1  0
 17 53  1  0
 16 52  1  0
 12 49  1  0
 12 50  1  0
 11 48  1  0
  8 43  1  0
  8 44  1  0
  3 35  1  6
  4 36  1  0
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  6 38  1  0
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 10 45  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₅

Average Mass

422.5210 Da

Monoisotopic Mass

422.20932 Da

IUPAC Name

(2E)-1-{2,4-dihydroxy-3-[(2E,5S)-5-methoxy-3,7-dimethylocta-2,6-dien-1-yl]phenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-1-{2,4-dihydroxy-3-[(2E,5S)-5-methoxy-3,7-dimethylocta-2,6-dien-1-yl]phenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C([H])C([H])=C(O[H])C(=C2O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C26H30O5/c1-17(2)15-21(31-4)16-18(3)5-11-22-25(29)14-12-23(26(22)30)24(28)13-8-19-6-9-20(27)10-7-19/h5-10,12-15,21,27,29-30H,11,16H2,1-4H3/b13-8+,18-5+/t21-/m1/s1

InChI Key

RMZWZXDQVAILGH-SRHDKNENSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artocarpus nobilis	LOTUS Database	35616633
Matricaria chamomilla	JEOL database	Jayasinghe, L., et al, Phytochemistry 67, 1353 (2006)

Chemical Taxonomy

Classification

Not classified

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	4.63	ALOGPS
logP	6.43	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	6.93	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	127.13 m³·mol⁻¹	ChemAxon
Polarizability	48.72 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

Not Available

References

General References

Jayasinghe, L., et al. (2006). Jayasinghe, L., et al, Phytochemistry 67, 1353 (2006). Phytochem..

Showing NP-Card for 2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone (NP0032214)

MOL for NP0032214 (2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone)

3D MOL for NP0032214 (2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone)

3D SDF for NP0032214 (2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone)

3D-SDF for NP0032214 (2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone)

PDB for NP0032214 (2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone)

3D PDB for NP0032214 (2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone)

SMILES for NP0032214 (2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone)

INCHI for NP0032214 (2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone)

Structure for NP0032214 (2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone)

3D Structure for NP0032214 (2,4,4'-trihydroxy-3-[(2E)-5-methoxy-3,7-dimethylocta-2,6-dienyl]chalcone)