NP-MRD: Showing NP-Card for tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0294791)

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Record Information

Version

2.0

Created at

2022-09-10 03:29:46 UTC

Updated at

2022-09-10 03:29:46 UTC

NP-MRD ID

NP0294791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

Tetracosyl ferulate 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. tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Ardisia virens, Arnebia euchroma, Calyptranthes pallens, Croton megalocarpus, Dendrobium loddigesii, Hibiscus taiwanensis, Melicope semecarpifolia, Muntingia calabura, Piper sintenense, Quercus alba, Reissantia buchananii, Zanthoxylum ailanthoides, Zanthoxylum schinifolium and Zanthoxylum simulans. tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate was first documented in 2008 (PMID: 19031250). Based on a literature review very few articles have been published on tetracosyl ferulate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205292D          

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M  END

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M  END


  Mrv1652309102205292D          

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   15.7184  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -18.5625    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  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 30 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-38-34(36)28-26-31-25-27-32(35)33(30-31)37-2/h25-28,30,35H,3-24,29H2,1-2H3/b28-26+

> <INCHI_KEY>
VUUWEVURXOCTGG-BYCLXTJYSA-N

> <FORMULA>
C34H58O4

> <MOLECULAR_WEIGHT>
530.834

> <EXACT_MASS>
530.433510348

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.13529928705653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
12.269349376666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86780689476177

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888712062953741

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
162.16669999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetracosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      17.338 -33.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672 -32.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005 -33.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339 -32.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -33.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006 -32.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340 -33.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.674 -32.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.341 -32.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.676 -32.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.009 -33.110   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.343 -32.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.677 -33.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.010 -32.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.344 -33.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.678 -32.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.011 -33.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.345 -32.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.679 -33.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.012 -32.340   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      49.346 -33.110   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      50.680 -32.340   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      50.680 -30.800   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      52.013 -33.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      53.347 -32.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      54.681 -33.110   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      56.015 -32.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      57.348 -33.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      57.348 -34.650   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      58.682 -35.420   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      56.015 -35.420   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      56.015 -36.960   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      54.681 -37.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      54.681 -34.650   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                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   30                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

View in JSmol

Synonyms

Value	Source
Tetracosyl ferulic acid	Generator

Chemical Formula

C₃₄H₅₈O₄

Average Mass

530.8340 Da

Monoisotopic Mass

530.43351 Da

IUPAC Name

tetracosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

tetracosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C34H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-38-34(36)28-26-31-25-27-32(35)33(30-31)37-2/h25-28,30,35H,3-24,29H2,1-2H3/b28-26+

InChI Key

VUUWEVURXOCTGG-BYCLXTJYSA-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
Ardisia virens	LOTUS Database	35616633
Arnebia euchroma	LOTUS Database	35616633
Calyptranthes pallens	LOTUS Database	35616633
Croton megalocarpus	LOTUS Database	35616633
Dendrobium loddigesii	LOTUS Database	35616633
Hibiscus taiwanensis	LOTUS Database	35616633
Melicope semecarpifolia	LOTUS Database	35616633
Muntingia calabura	LOTUS Database	35616633
Piper sintenense	LOTUS Database	35616633
Quercus alba	LOTUS Database	35616633
Reissantia buchananii	LOTUS Database	35616633
Zanthoxylum ailanthoides	LOTUS Database	35616633
Zanthoxylum schinifolium	LOTUS Database	35616633
Zanthoxylum simulans	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
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen 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	12.27	ChemAxon
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	162.17 m³·mol⁻¹	ChemAxon
Polarizability	70.14 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

C00031974

Chemspider ID

57521430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14238617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiang WS, Wang JD, Wang XJ, Zhang J: Two new components from Gnetum pendulum. J Asian Nat Prod Res. 2008 Nov-Dec;10(11-12):1081-5. doi: 10.1080/10286020802318958. [PubMed:19031250 ]
LOTUS database [Link]

Showing NP-Card for tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0294791)

MOL for NP0294791 (tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0294791 (tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0294791 (tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0294791 (tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0294791 (tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0294791 (tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0294791 (tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0294791 (tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0294791 (tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0294791 (tetracosyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)