NP-MRD: Showing NP-Card for 3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid (NP0171431)

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Record Information

Version

2.0

Created at

2022-09-03 07:56:40 UTC

Updated at

2022-09-03 07:56:40 UTC

NP-MRD ID

NP0171431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid

Description

3-{3-[4-(Acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. 3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid is found in Lorandersonia pulchella. 3-{3-[4-(Acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518542D          

 27 27  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
    0.3008   -1.1862   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -0.7936   -1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -0.4598   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -0.5102   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.1742   -1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    0.2214   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    0.5656   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    0.9458    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    1.2723    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894    1.6365    2.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160    1.1970    0.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    0.2598    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -0.0744    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -0.0092    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    1.2241    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    1.3784    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    2.7844    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    0.2269    0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5672    0.2049   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -0.9586   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942   -0.8799   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544   -2.0828   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    0.4585   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    0.1347    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -0.9544    2.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -1.0484    3.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.8981    2.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -1.4569   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -0.3292   -3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -2.0394   -3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492   -0.8167   -3.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -0.2104   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    0.5019   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    1.0178    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889    1.9630   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.5591    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -0.9264    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    0.0073    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    2.1582    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    2.8945    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    3.4630    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    3.0607   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -0.7021    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    1.1304   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.2039   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.9628   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -2.3761    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -1.8084   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844   -2.9163   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0926    1.1042   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162    0.3242   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    0.9522   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -0.6957    4.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -2.0796    3.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -0.3441    3.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 13  3  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  6
 19 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
M  END


  Mrv1533004171518542D          

 27 27  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=CC(O)=O)C=C1CC=C(C)C(CC=C(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-15(2)6-11-20(27-17(4)23)16(3)7-10-19-14-18(9-13-22(24)25)8-12-21(19)26-5/h6-9,12-14,20H,10-11H2,1-5H3,(H,24,25)

> <INCHI_KEY>
BNKBJTGWXDOAKC-UHFFFAOYSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.461

> <EXACT_MASS>
372.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04579035163294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
4.5770106120000005

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.237287392502735

> <JCHEM_PKA_STRONGEST_BASIC>
-4.831431134074035

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
108.23550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoate	Generator

Chemical Formula

C₂₂H₂₈O₅

Average Mass

372.4610 Da

Monoisotopic Mass

372.19367 Da

IUPAC Name

3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid

Traditional Name

3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=CC(O)=O)C=C1CC=C(C)C(CC=C(C)C)OC(C)=O

InChI Identifier

InChI=1S/C22H28O5/c1-15(2)6-11-20(27-17(4)23)16(3)7-10-19-14-18(9-13-22(24)25)8-12-21(19)26-5/h6-9,12-14,20H,10-11H2,1-5H3,(H,24,25)

InChI Key

BNKBJTGWXDOAKC-UHFFFAOYSA-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
Lorandersonia pulchella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acids

Direct Parent

Cinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Aromatic monoterpenoid
Monoterpenoid
Monocyclic monoterpenoid
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Ether
Carboxylic acid
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	5.39	ALOGPS
logP	4.58	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	108.24 m³·mol⁻¹	ChemAxon
Polarizability	41.05 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid (NP0171431)

MOL for NP0171431 (3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid)

3D MOL for NP0171431 (3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid)

3D SDF for NP0171431 (3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid)

3D-SDF for NP0171431 (3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid)

PDB for NP0171431 (3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid)

3D PDB for NP0171431 (3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid)

SMILES for NP0171431 (3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid)

INCHI for NP0171431 (3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid)

Structure for NP0171431 (3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid)

3D Structure for NP0171431 (3-{3-[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid)