NP-MRD: Showing NP-Card for undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0313601)

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Record Information

Version

2.0

Created at

2022-09-11 11:16:07 UTC

Updated at

2022-09-11 11:16:07 UTC

NP-MRD ID

NP0313601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

Caffeic acid undecyl ester, also known as caue compound or undecyl caffeate, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Daphne oleoides. undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate was first documented in 2013 (PMID: 24137428). Based on a literature review very few articles have been published on Caffeic acid undecyl ester (PMID: 23229564).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
   -5.5376   -1.6417    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8784   -2.3845    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -1.9875   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813   -0.4741   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.0689   -1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    1.4194   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814    2.2370   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    1.9279   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    2.2422   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.9537   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    0.5231   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.3818   -0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.8716    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -1.8245    0.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -1.1308    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450   -0.2252    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -0.4267    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367   -1.6445    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510   -1.7881    1.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -0.7173    1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -0.9231    2.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8575    0.5004    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6839    1.6223    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    0.6262    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4391   -1.4579    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215   -0.6431    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8477   -2.1873    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329   -3.4664    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9266   -2.0881    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -2.4549   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -2.1959   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069   -0.2356   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    0.0465    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -0.6425   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.3719   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    1.5950   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360    1.6699   -3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    2.0466   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    3.3189   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.6053    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    0.8687   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    1.7001   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    3.3195   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817    2.1983   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    2.6002   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -0.0965   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    0.2008    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -2.1379    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567    0.7822    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -2.4971    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8444   -2.7409    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3601   -0.2071    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407    1.5353    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    1.6107    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
M  END


  Mrv1652309112213162D          

 24 24  0  0  0  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-15-24-20(23)14-12-17-11-13-18(21)19(22)16-17/h11-14,16,21-22H,2-10,15H2,1H3/b14-12+

> <INCHI_KEY>
DIAOJQJAZSZGDC-WYMLVPIESA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65093017194141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
undecyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
6.344062675666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.612491850866324

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20864393932515

> <JCHEM_PKA_STRONGEST_BASIC>
-6.28375993218878

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
97.87140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
undecyl (2E)-3-(3,4-dihydroxyphenyl)prop-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       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.339 -16.940   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
Caffeate undecyl ester	Generator
CAUE compound	MeSH
Undecyl caffeate	MeSH

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

undecyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

undecyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-15-24-20(23)14-12-17-11-13-18(21)19(22)16-17/h11-14,16,21-22H,2-10,15H2,1H3/b14-12+

InChI Key

DIAOJQJAZSZGDC-WYMLVPIESA-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
Daphne oleoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Fatty alcohol ester
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	6.34	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.87 m³·mol⁻¹	ChemAxon
Polarizability	40.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

24708706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25022448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tomizawa A, Kanno SI, Osanai Y, Yomogida S, Ishikawa M: Cytotoxic effects of caffeic acid undecyl ester are involved in the inhibition of telomerase activity in NALM-6 human B-cell leukemia cells. Oncol Lett. 2013 Oct;6(4):875-877. doi: 10.3892/ol.2013.1482. Epub 2013 Jul 23. [PubMed:24137428 ]
Tomizawa A, Kanno S, Osanai Y, Goto A, Sato C, Yomogida S, Ishikawa M: Induction of apoptosis by a potent caffeic acid derivative, caffeic acid undecyl ester, is mediated by mitochondrial damage in NALM-6 human B cell leukemia cells. Oncol Rep. 2013 Feb;29(2):425-9. doi: 10.3892/or.2012.2163. Epub 2012 Dec 3. [PubMed:23229564 ]
LOTUS database [Link]

Showing NP-Card for undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0313601)

MOL for NP0313601 (undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0313601 (undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0313601 (undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0313601 (undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0313601 (undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0313601 (undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0313601 (undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0313601 (undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0313601 (undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0313601 (undecyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)