NP-MRD: Showing NP-Card for 3,4-DHPEA-EA (NP0045323)

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Record Information

Version

2.0

Created at

2022-03-17 19:17:54 UTC

Updated at

2022-03-17 19:17:54 UTC

NP-MRD ID

NP0045323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-DHPEA-EA

Description

3,4-DHPEA-EA belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. 3,4-DHPEA-EA is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3,4-DHPEA-EA is found, on average, in the highest concentration within olives. This could make 3,4-dhpea-ea a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309261711462D          

 27 28  0  0  0  0            999 V2000
   -3.9385   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -6.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -6.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -5.0077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7773   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -5.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -6.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4917   -5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -3.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -7.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  1  0  0  0
 14 13  1  6  0  0  0
 20 26  1  0  0  0  0
 12 27  2  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.1627   -1.3680   -3.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -0.3760   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.7168   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    0.3219   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9508    0.7925    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -0.2475    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544   -0.5025    1.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.9670   -0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.9814    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.5429    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.4747    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    0.8585    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.8675    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    1.5226   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    2.5115   -1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    0.1921   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -0.1782   -1.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -0.7994   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.1702    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    0.7309    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    0.3020    3.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    2.0836    1.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512    3.0562    2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.4641    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -2.3985    0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -2.1655   -0.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7370   -2.6561   -1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -0.9088   -4.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -1.6418   -3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -2.2591   -3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.6776   -2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.1935   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.7160    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    1.1221   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -2.3010   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -2.8995    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -2.4217    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -1.2763    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.1465    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    2.9067    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    3.4779   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    0.4845   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.8473   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    4.0332    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    3.0448    3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    2.8518    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -1.7908    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -2.7602   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -2.0060   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
 20 19  1  0
 19 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  3  1  0
  3  2  2  0
  2  1  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  4 19  1  0
 18 11  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  6
 27 49  1  0
  2 31  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 32  1  6
  5 33  1  0
  5 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
M  END


  Mrv1652309261711462D          

 27 28  0  0  0  0            999 V2000
   -3.9385   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -6.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -6.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -5.0077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7773   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -5.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -6.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4917   -5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -3.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -7.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  1  0  0  0
 14 13  1  6  0  0  0
 20 26  1  0  0  0  0
 12 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0045323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](O)\C(=C/C)[C@@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-/t13-,19+/m0/s1

> <INCHI_KEY>
BIWKXNFEOZXNLX-SQOYHTLWSA-N

> <FORMULA>
C19H22O8

> <MOLECULAR_WEIGHT>
378.3732

> <EXACT_MASS>
378.13146768

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.878475704686146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.8821114013333333

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.730406287683573

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.283320996395748

> <JCHEM_PKA_STRONGEST_BASIC>
-4.209793447953245

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
95.80489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5Z,6R)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-hydroxy-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-17         0                                  
HETATM    1  C   UNK     0      -7.352  -8.578   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.685  -9.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.685 -10.888   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.352 -11.658   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.018 -10.888   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.018  -9.348   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.019  -8.578   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -10.019 -11.658   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.685  -8.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.351  -9.348   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.017  -8.578   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.683  -9.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.650  -8.578   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.984  -9.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.318  -8.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.984 -10.888   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.318 -11.658   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.651 -10.888   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.651  -9.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.650 -11.658   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.318  -7.038   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.651  -6.268   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.984  -6.268   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.651  -4.728   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.318 -13.198   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.650 -13.198   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.683 -10.888   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    9                                                  
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   15   16   13                                                  
CONECT   15   14   19   21                                                  
CONECT   16   14   17   20                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   16   26                                                       
CONECT   21   15   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21                                                            
CONECT   24   22                                                            
CONECT   25   17                                                            
CONECT   26   20                                                            
CONECT   27   12                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
3,4-DHPEA-elenolic acid mono-aldehyde	HMDB
Oleuropein-aglycone mono-aldehyde	HMDB
Methyl (2R,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid	Generator
3,4-Dixydroxyphenylethanol elenolic acid	MeSH
3,4-DHPEA-ea	MeSH

Chemical Formula

C₁₉H₂₂O₈

Average Mass

378.3732 Da

Monoisotopic Mass

378.13147 Da

IUPAC Name

methyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (4S,5Z,6R)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-hydroxy-4,6-dihydropyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](O)\C(=C/C)[C@@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-/t13-,19+/m0/s1

InChI Key

BIWKXNFEOZXNLX-SQOYHTLWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Olea europaea	FooDB	PHENOL EXPLORER

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Secoiridoid-skeleton
Aromatic monoterpenoid
Monocyclic monoterpenoid
Tyrosol derivative
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Hemiacetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.16	ALOGPS
logP	1.88	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	95.8 m³·mol⁻¹	ChemAxon
Polarizability	37.88 Å³	ChemAxon
Number of Rings	2	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

HMDB0029304

DrugBank ID

Not Available

Phenol Explorer Compound ID

688

FoodDB ID

FDB000346

KNApSAcK ID

Not Available

Chemspider ID

25936979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56842347

PDB ID

Not Available

ChEBI ID

89421

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3,4-DHPEA-EA (NP0045323)

MOL for NP0045323 (3,4-DHPEA-EA)

3D MOL for NP0045323 (3,4-DHPEA-EA)

3D SDF for NP0045323 (3,4-DHPEA-EA)

3D-SDF for NP0045323 (3,4-DHPEA-EA)

PDB for NP0045323 (3,4-DHPEA-EA)

3D PDB for NP0045323 (3,4-DHPEA-EA)

SMILES for NP0045323 (3,4-DHPEA-EA)

INCHI for NP0045323 (3,4-DHPEA-EA)

Structure for NP0045323 (3,4-DHPEA-EA)

3D Structure for NP0045323 (3,4-DHPEA-EA)