NP-MRD: Showing NP-Card for {2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate (NP0306789)

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Record Information

Version

1.0

Created at

2022-09-10 23:29:43 UTC

Updated at

2022-09-10 23:29:43 UTC

NP-MRD ID

NP0306789

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate

Description

80235-04-7 Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. {2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate is found in Ageratina palmeri. Based on a literature review very few articles have been published on 80235-04-7.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201292D          

 29 31  0  0  0  0            999 V2000
    2.0822   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -3.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -4.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -2.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    0.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270   -2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -2.9627    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.1754   -2.8233   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -1.5365   -2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845   -0.9703   -2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -0.5478   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468    0.5721   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -0.7747   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.2470    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    0.7012    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655    1.6919    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    2.1640    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3341    1.4552    3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    2.2119    2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    1.7661    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.7516    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275    0.3615   -0.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8823    1.2683   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    0.8900   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    0.5916    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    0.6292    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    0.2013    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787    0.1279    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -0.2426    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486   -0.2883   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760   -0.6305   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8950   -0.9528    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -0.9161    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -0.5632    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -0.5120   -1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -1.0527   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -2.5815   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468   -3.2945   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -3.5354   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -1.7883   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486    0.0913   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8470   -0.9990   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324   -1.5358   -3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922    0.2701    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    3.2370    3.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    2.0250    4.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441    0.5230    3.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    2.9981    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.2189    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    2.3354   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    1.2599   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -0.0309    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    0.3685   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -0.0377   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8837   -0.6650   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349   -1.2196    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6283   -1.1662    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2459   -0.5472    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.4053   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.7503   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15 28  1  0
 28 29  1  0
 14  7  1  0
 29 15  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
M  END


  Mrv1652309112201292D          

 29 31  0  0  0  0            999 V2000
    2.0822   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -3.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -4.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -2.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    0.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270   -2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -2.9627    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1=CC(CO)=CC=C1C1(COC(=O)\C=C\C2=CC=CC=C2)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-16(2)22(26)29-20-12-18(13-24)8-10-19(20)23(15-28-23)14-27-21(25)11-9-17-6-4-3-5-7-17/h3-12,16,24H,13-15H2,1-2H3/b11-9+

> <INCHI_KEY>
AIUGIYMSXFPBFA-PKNBQFBNSA-N

> <FORMULA>
C23H24O6

> <MOLECULAR_WEIGHT>
396.439

> <EXACT_MASS>
396.157288493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20416901016746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
4.088255431

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.863536703837681

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858489045741398

> <JCHEM_POLAR_SURFACE_AREA>
85.36000000000001

> <JCHEM_REFRACTIVITY>
108.22560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.887  -7.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.440  -7.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.260  -8.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.172  -5.777   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.352  -4.787   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.725  -5.250   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.458  -3.734   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.637  -2.744   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.370  -1.227   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.550  -0.237   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.997  -0.764   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.077  -0.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.257  -1.690   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.989  -3.207   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.169  -4.197   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.349  -3.207   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.081  -1.690   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.261  -0.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.994   0.816   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.708  -1.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.976  -2.744   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.423  -3.270   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.690  -4.787   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.137  -5.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.317  -4.324   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.050  -2.807   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.603  -2.281   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.399  -5.530   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.939  -5.530   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    7   15                                                  
CONECT   15   14   16   28   29                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   15   29                                                       
CONECT   29   28   15                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₆

Average Mass

396.4390 Da

Monoisotopic Mass

396.15729 Da

IUPAC Name

{2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2E)-3-phenylprop-2-enoate

Traditional Name

{2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1=CC(CO)=CC=C1C1(COC(=O)\C=C\C2=CC=CC=C2)CO1

InChI Identifier

InChI=1S/C23H24O6/c1-16(2)22(26)29-20-12-18(13-24)8-10-19(20)23(15-28-23)14-27-21(25)11-9-17-6-4-3-5-7-17/h3-12,16,24H,13-15H2,1-2H3/b11-9+

InChI Key

AIUGIYMSXFPBFA-PKNBQFBNSA-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
Ageratina palmeri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Phenol ester
Phenoxy compound
Benzyl alcohol
Styrene
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aromatic alcohol
Primary alcohol
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	4.09	ChemAxon
pKa (Strongest Acidic)	14.86	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	108.23 m³·mol⁻¹	ChemAxon
Polarizability	42.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

4944903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440648

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate (NP0306789)

MOL for NP0306789 ({2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0306789 ({2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0306789 ({2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0306789 ({2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate)

PDB for NP0306789 ({2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0306789 ({2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate)

SMILES for NP0306789 ({2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate)

INCHI for NP0306789 ({2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate)

Structure for NP0306789 ({2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0306789 ({2-[4-(hydroxymethyl)-2-[(2-methylpropanoyl)oxy]phenyl]oxiran-2-yl}methyl (2e)-3-phenylprop-2-enoate)