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Showing NP-Card for (3,4-Dihydroxyphenylethyl)-elenaiate (NP0335411)

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Record Information
Version2.0
Created at2024-09-11 01:29:29 UTC
Updated at2024-09-11 01:29:29 UTC
NP-MRD IDNP0335411
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3,4-Dihydroxyphenylethyl)-elenaiate
Description(3,4-Dihydroxyphenylethyl)-elenaiate belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. Based on a literature review very few articles have been published on (3,4-Dihydroxyphenylethyl)-elenaiate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335411 ((3,4-Dihydroxyphenylethyl)-elenaiate)


  Mrv2104 05262304012D          

 27 28  0  0  0  0            999 V2000
   -0.0003   -1.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -1.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -1.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    0.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    2.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -2.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  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
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  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  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  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
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
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3D MOL for NP0335411 ((3,4-Dihydroxyphenylethyl)-elenaiate)

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3D SDF for NP0335411 ((3,4-Dihydroxyphenylethyl)-elenaiate)

  Mrv2104 05262304012D          

 27 28  0  0  0  0            999 V2000
   -0.0003   -1.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -1.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -1.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    0.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    2.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -2.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  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
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  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  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  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
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335411

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C19H22O8/c1-11-14(9-20)13(15(10-27-11)19(24)25-2)8-18(23)26-6-5-12-3-4-16(21)17(22)7-12/h3-4,7,9-11,13-14,21-22H,5-6,8H2,1-2H3

> <INCHI_KEY>
DEBZOPZQKONWTK-UHFFFAOYNA-N

> <FORMULA>
C19H22O8

> <MOLECULAR_WEIGHT>
378.377

> <EXACT_MASS>
378.131467668

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.569346251926895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-formyl-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate

> <JCHEM_LOGP>
1.401030348666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.734525525893853

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.284725938038271

> <JCHEM_PKA_STRONGEST_BASIC>
-4.789569356298276

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
94.50869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-formyl-6-methyl-5,6-dihydro-4H-pyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335411 ((3,4-Dihydroxyphenylethyl)-elenaiate)
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PDB for NP0335411 ((3,4-Dihydroxyphenylethyl)-elenaiate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -0.001  -1.975   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.185  -3.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.370  -2.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.214  -3.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.400  -2.502   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.585  -3.160   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.639  -2.502   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.424  -3.292   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.873  -2.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.873  -0.791   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.190  -0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.639  -0.791   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.658   0.526   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.526  -0.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.975  -0.659   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.424  -0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.424   1.580   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.873   2.370   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.322   1.580   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.790   2.239   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.370   2.765   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.370   4.346   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.556   5.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.214  -4.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.400  -5.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.585  -4.478   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.639  -5.136   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   11   18                                                       
CONECT   20   21                                                            
CONECT   21   17   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    4   25                                                       
CONECT   25   24   26                                                       
CONECT   26    6   25   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

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3D PDB for NP0335411 ((3,4-Dihydroxyphenylethyl)-elenaiate)
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SMILES for NP0335411 ((3,4-Dihydroxyphenylethyl)-elenaiate)
COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1
Download
INCHI for NP0335411 ((3,4-Dihydroxyphenylethyl)-elenaiate)
InChI=1/C19H22O8/c1-11-14(9-20)13(15(10-27-11)19(24)25-2)8-18(23)26-6-5-12-3-4-16(21)17(22)7-12/h3-4,7,9-11,13-14,21-22H,5-6,8H2,1-2H3
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Synonyms
ValueSource
(3,4-Dihydroxyphenylethyl)-elenaiic acidGenerator
Chemical FormulaC19H22O8
Average Mass378.3770 Da
Monoisotopic Mass378.13147 Da
IUPAC Namemethyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-formyl-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
Traditional Namemethyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-formyl-6-methyl-5,6-dihydro-4H-pyran-3-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1/C19H22O8/c1-11-14(9-20)13(15(10-27-11)19(24)25-2)8-18(23)26-6-5-12-3-4-16(21)17(22)7-12/h3-4,7,9-11,13-14,21-22H,5-6,8H2,1-2H3
InChI KeyDEBZOPZQKONWTK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassTyrosols and derivatives  
Direct ParentTyrosols and derivatives  
Alternative Parents
Substituents
  • Tyrosol derivative
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Methyl ester
    • 

  • Vinylogous ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aldehyde
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.4ChemAxon
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity94.51 m³·mol⁻¹ChemAxon
Polarizability37.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available