NP-MRD: Showing NP-Card for 4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+ (NP0031000)

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Record Information

Version

2.0

Created at

2021-06-19 22:12:31 UTC

Updated at

2021-06-29 23:59:19 UTC

NP-MRD ID

NP0031000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+

Provided By

JEOL Database JEOL Logo

Description

4,6-Dihydroxy-3-(3-methyl-2-butenyl)-5-(4-hydroxy-3-methyl-2-butenyl)cinnamic acid belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. 4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+ is found in Artemisia monosperma. 4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+ was first documented in 2005 (Stavri, M.,et al.). Based on a literature review very few articles have been published on 4,6-Dihydroxy-3-(3-methyl-2-butenyl)-5-(4-hydroxy-3-methyl-2-butenyl)cinnamic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100123D          

 48 48  0  0  0  0            999 V2000
    3.0198   -3.9691   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -2.9601    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -3.1308    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -1.9640    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.6393    1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3935   -0.3464    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -0.3700   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.8016   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    0.7195   -2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.2221   -3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.1807   -5.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5522   -0.4105   -5.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    2.0182   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    3.1960   -1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    2.0834    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    3.4172    1.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2665    3.9079    3.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    4.0633    4.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    4.1013    4.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8564    3.0411    5.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    0.8817    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.8588    2.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -3.9471   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -3.7950   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -4.9758    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 47  1  0  0  0  0
M  END

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
    3.0198   -3.9691   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -2.9601    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100123D          

 48 48  0  0  0  0            999 V2000
    3.0198   -3.9691   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -2.9601    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
  2  4  2  3  0  0  0
 19 21  1  0  0  0  0
 23 16  2  0  0  0  0
 21 22  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 13 37  1  0  0  0  0
  7 34  1  0  0  0  0
 24 48  1  0  0  0  0
 15 38  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C1=C(O[H])C(=C(O[H])C(=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-12(2)4-6-14-10-15(7-9-17(21)22)19(24)16(18(14)23)8-5-13(3)11-20/h4-5,7,9-10,20,23-24H,6,8,11H2,1-3H3,(H,21,22)/b9-7+,13-5+

> <INCHI_KEY>
LJEOUEJSKJJZGU-UERWBXDNSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.396

> <EXACT_MASS>
332.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96264888137577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{2,4-dihydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(3-methylbut-2-en-1-yl)phenyl}prop-2-enoic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.7053184586666665

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.884564740702258

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7383273689486334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725816517249455

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
97.282

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{2,4-dihydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(3-methylbut-2-en-1-yl)phenyl}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
    3.0198   -3.9691   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -2.9601    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -3.1308    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -1.9640    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.6393    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.3464    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -0.3700   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.8016   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    0.7195   -2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.2221   -3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.1807   -5.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    0.6085   -5.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.4105   -5.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    2.0182   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    3.1960   -1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    2.0834    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    3.4172    1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    3.6454    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    3.9079    3.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    4.0633    4.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    4.1013    4.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    3.0411    5.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    0.8817    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.8588    2.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -3.9471   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -3.7950   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -4.9758    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663   -4.1193    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -2.3830    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -3.0369   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -1.2908    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.5826    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -2.4404    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.3236   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    1.0911   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -0.1524   -3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.3911   -6.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    3.0483   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    4.2437    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    3.4676    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    3.5879    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    5.0273    5.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    4.0301    4.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    3.2677    5.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    5.0502    4.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    4.1066    3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    2.2171    4.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.6637    3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
 16 14  1  0
  1  2  1  0
 14  8  2  0
  8  7  1  0
 10 11  1  0
 23 24  1  0
  4  5  1  0
 14 15  1  0
 11 13  1  0
 11 12  2  0
  5  6  1  0
  2  3  1  0
 16 17  1  0
  7  6  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  6 23  1  0
 19 20  1  0
  2  4  2  3
 19 21  1  0
 23 16  2  0
 21 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
  7 34  1  0
 24 48  1  0
 15 38  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  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       3.020  -3.969  -0.310  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.787  -2.960   0.498  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.283  -3.131   0.440  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.242  -1.964   1.224  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.786  -1.639   1.427  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.393  -0.346   0.745  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.047  -0.370  -0.615  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.691   0.802  -1.294  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.287   0.720  -2.704  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.093   0.222  -3.654  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.632   0.181  -5.045  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.417   0.609  -5.486  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.552  -0.411  -5.821  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.695   2.018  -0.589  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.356   3.196  -1.210  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.055   2.083   0.770  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.085   3.417   1.490  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.160   3.645   2.308  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.267   3.908   3.627  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.887   4.063   4.582  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.623   4.101   4.259  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.856   3.041   5.173  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.387   0.882   1.423  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.720   0.859   2.752  0.00  0.00           O+0
HETATM   25  H   UNK     0       3.354  -3.947  -1.352  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.942  -3.795  -0.316  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.191  -4.976   0.086  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.566  -4.119   0.816  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.812  -2.383   1.040  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.635  -3.037  -0.593  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.909  -1.291   1.765  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.586  -1.583   2.504  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.128  -2.440   1.074  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.047  -1.324  -1.141  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.708   1.091  -2.942  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.088  -0.152  -3.446  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.157  -0.391  -6.718  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.306   3.048  -2.169  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.182   4.244   0.776  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.001   3.468   2.086  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.076   3.588   1.717  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.822   5.027   5.098  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.863   4.030   4.093  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.868   3.268   5.334  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.664   5.050   4.803  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.434   4.107   3.524  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.803   2.217   4.659  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.382   1.664   3.177  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   28   29   30                                             
CONECT    4    5    2   31                                                  
CONECT    5    4    6   32   33                                             
CONECT    6    5    7   23                                                  
CONECT    7    8    6   34                                                  
CONECT    8   14    7    9                                                  
CONECT    9   10    8   35                                                  
CONECT   10    9   11   36                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   37                                                       
CONECT   14   16    8   15                                                  
CONECT   15   14   38                                                       
CONECT   16   14   17   23                                                  
CONECT   17   16   18   39   40                                             
CONECT   18   17   19   41                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   42   43   44                                             
CONECT   21   19   22   45   46                                             
CONECT   22   21   47                                                       
CONECT   23   24    6   16                                                  
CONECT   24   23   48                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   24                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

RDKit          3D

48 48  0  0  0  0  0  0  0  0999 V2000
    3.0198   -3.9691   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -2.9601    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -3.1308    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -1.9640    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.6393    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.3464    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -0.3700   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.8016   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    0.7195   -2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.2221   -3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.1807   -5.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    0.6085   -5.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.4105   -5.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    2.0182   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    3.1960   -1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    2.0834    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    3.4172    1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    3.6454    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    3.9079    3.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    4.0633    4.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    4.1013    4.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    3.0411    5.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    0.8817    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.8588    2.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -3.9471   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -3.7950   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -4.9758    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663   -4.1193    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -2.3830    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -3.0369   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -1.2908    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.5826    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -2.4404    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.3236   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    1.0911   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -0.1524   -3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.3911   -6.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    3.0483   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    4.2437    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    3.4676    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    3.5879    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    5.0273    5.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    4.0301    4.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    3.2677    5.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    5.0502    4.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    4.1066    3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    2.2171    4.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.6637    3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
 16 14  1  0
  1  2  1  0
 14  8  2  0
  8  7  1  0
 10 11  1  0
 23 24  1  0
  4  5  1  0
 14 15  1  0
 11 13  1  0
 11 12  2  0
  5  6  1  0
  2  3  1  0
 16 17  1  0
  7  6  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  6 23  1  0
 19 20  1  0
  2  4  2  3
 19 21  1  0
 23 16  2  0
 21 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
  7 34  1  0
 24 48  1  0
 15 38  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
4,6-Dihydroxy-3-(3-methyl-2-butenyl)-5-(4-hydroxy-3-methyl-2-butenyl)cinnamate	Generator

Chemical Formula

C₁₉H₂₄O₅

Average Mass

332.3960 Da

Monoisotopic Mass

332.16237 Da

IUPAC Name

(2E)-3-{2,4-dihydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(3-methylbut-2-en-1-yl)phenyl}prop-2-enoic acid

Traditional Name

(2E)-3-{2,4-dihydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(3-methylbut-2-en-1-yl)phenyl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/[H])C1=C(O[H])C(=C(O[H])C(=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C19H24O5/c1-12(2)4-6-14-10-15(7-9-17(21)22)19(24)16(18(14)23)8-5-13(3)11-20/h4-5,7,9-10,20,23-24H,6,8,11H2,1-3H3,(H,21,22)/b9-7+,13-5+

InChI Key

LJEOUEJSKJJZGU-UERWBXDNSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Artemisia monosperma	JEOL database	Stavri, M.,et al, Phytochemistry 66, 233 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Hydroxycinnamic acid
Styrene
Resorcinol
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
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	3.08	ALOGPS
logP	3.71	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.28 m³·mol⁻¹	ChemAxon
Polarizability	36.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9442581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11267570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stavri, M.,et al. (2005). Stavri, M.,et al, Phytochemistry 66, 233 (2005) . Phytochem..

Showing NP-Card for 4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+ (NP0031000)

MOL for NP0031000 (4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+)

3D MOL for NP0031000 (4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+)

3D SDF for NP0031000 (4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+)

3D-SDF for NP0031000 (4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+)

PDB for NP0031000 (4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+)

3D PDB for NP0031000 (4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+)

SMILES for NP0031000 (4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+)

INCHI for NP0031000 (4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+)

Structure for NP0031000 (4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+)

3D Structure for NP0031000 (4,6-dihydroxy-3-[3'-methyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-bute+)