NP-MRD: Showing NP-Card for n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid (NP0272010)

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Record Information

Version

2.0

Created at

2022-09-08 18:29:13 UTC

Updated at

2022-09-08 18:29:13 UTC

NP-MRD ID

NP0272010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid

Description

Acidissiminol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Acidissiminol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Acidissiminol has been detected, but not quantified in, beverages and fruits. n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid is found in Limonia acidissima. This could make acidissiminol a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 08271307242D          

 29 30  0  0  0  0            999 V2000
    1.4640    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    3.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    3.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    4.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    3.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
   -6.5845   -0.2683   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -0.7853   -3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441   -0.4934   -4.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   -1.4986   -3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -1.7911   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -1.2006   -1.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9795   -1.7215   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.2876    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.5935    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -1.9881    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -2.0845    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -1.6105    2.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -0.4210    2.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -0.3161    2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.8442    2.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    2.0061    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    3.2200    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    3.5904    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    2.6580    0.5821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    1.4035    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    0.9742   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    0.4946   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -0.5834   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -1.4602   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.2438   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790   -0.1965   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    0.6922    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    1.9131    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362    0.7340    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4636    0.2229   -2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202    0.4810   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -1.0596   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750   -0.6981   -5.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686    0.6148   -4.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -0.9804   -5.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616   -1.9000   -3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -2.8783   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -1.2895   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.0908   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.3359   -2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981   -0.0401    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.0242    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -1.4134    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -2.4934    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -3.1397    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -1.4909    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -1.2202    3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    0.9200    3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    3.2772    3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    4.0940    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5572    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    3.9318    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242    2.9698    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.7450   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -2.3127   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381   -1.9380   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -0.0425    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498    1.5131    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    2.7875    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.6887    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 16 28  1  0
 28 29  2  0
 29 13  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  6
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
M  END


  Mrv0541 08271307242D          

 29 30  0  0  0  0            999 V2000
    1.4640    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    3.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    3.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    4.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    3.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC(O)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+

> <INCHI_KEY>
FDTDKBQVKSHHIE-CAPFRKAQSA-N

> <FORMULA>
C25H31NO3

> <MOLECULAR_WEIGHT>
393.5185

> <EXACT_MASS>
393.230393863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59060877395425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzamide

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.693174530333335

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.13693415477982

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.424192915039217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8394809210669841

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
120.30020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  C   UNK     0       2.733   1.593   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.733   0.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.399  -0.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.066   0.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.066   1.593   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.399   2.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.399   3.903   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.733   4.673   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.733   6.213   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.067   6.983   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.067   8.523   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.401  -2.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.068  -3.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.734  -2.257   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.734  -0.717   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.400  -4.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.400  -3.027   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.067  -2.257   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.733  -3.027   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.399  -2.257   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.735  -4.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.735  -3.027   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.069  -2.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.400   4.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.400   6.213   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.734   6.983   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.068   6.213   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.068   4.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.734   3.903   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10                                                            
CONECT   12   13   22                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   14   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    3   19                                                       
CONECT   21   22                                                            
CONECT   22   12   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   29                                                       
CONECT   25   10   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidate	Generator

Chemical Formula

C₂₅H₃₁NO₃

Average Mass

393.5185 Da

Monoisotopic Mass

393.23039 Da

IUPAC Name

N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzamide

Traditional Name

N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzamide

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(O)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+

InChI Key

FDTDKBQVKSHHIE-CAPFRKAQSA-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
Limonia acidissima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Benzoyl
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Ether
Carboxylic acid derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	4.65	ALOGPS
logP	4.69	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	120.3 m³·mol⁻¹	ChemAxon
Polarizability	46.59 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

HMDB0038618

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018012

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

14506785

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid (NP0272010)

MOL for NP0272010 (n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D MOL for NP0272010 (n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D SDF for NP0272010 (n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D-SDF for NP0272010 (n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

PDB for NP0272010 (n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D PDB for NP0272010 (n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

SMILES for NP0272010 (n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

INCHI for NP0272010 (n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

Structure for NP0272010 (n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D Structure for NP0272010 (n-[2-(4-{[(2e)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)