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Showing NP-Card for Eicosyl ferulate (NP0047054)

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Record Information
Version2.0
Created at2022-03-17 20:33:51 UTC
Updated at2022-03-17 20:33:52 UTC
NP-MRD IDNP0047054
Secondary Accession NumbersNone
Natural Product Identification
Common NameEicosyl ferulate
Description Eicosyl ferulate is found in Pavetta owariensis.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047054 (Eicosyl ferulate)


  Mrv1533007131513482D          

 36 36  0  0  0  0            999 V2000
   -9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 22  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
Download

3D MOL for NP0047054 (Eicosyl ferulate)

Download
3D SDF for NP0047054 (Eicosyl ferulate)

  Mrv1533007131513482D          

 36 36  0  0  0  0            999 V2000
   -9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 20  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  2  0  0  0  0
 30 24  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33  2  1  0  0  0  0
 33 29  1  0  0  0  0
 34 25  1  0  0  0  0
 34 30  1  0  0  0  0
 35 22  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22-

> <INCHI_KEY>
UBNJQWYYWIBSGN-GYHWCHFESA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.726

> <EXACT_MASS>
474.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.51630266818956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
9.70

> <JCHEM_LOGP>
10.491074716666668

> <ALOGPS_LOGS>
-7.18

> <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>
143.76270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047054 (Eicosyl ferulate)
Download
PDB for NP0047054 (Eicosyl ferulate)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0     -17.338 -22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338 -26.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670 -22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337 -29.260   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669 -24.640   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.004 -27.720   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336 -22.330   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      14.670 -22.330   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      12.003 -20.790   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   33                                                            
CONECT    3    1    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   25                                                       
CONECT   21   23   27                                                       
CONECT   22   24   27   35                                                  
CONECT   23   21   28                                                       
CONECT   24   22   30   36                                                  
CONECT   25   20   34                                                       
CONECT   26   27   29                                                       
CONECT   27   21   22   26                                                  
CONECT   28   23   29   31                                                  
CONECT   29   26   28   33                                                  
CONECT   30   24   32   34                                                  
CONECT   31   28                                                            
CONECT   32   30                                                            
CONECT   33    2   29                                                       
CONECT   34   25   30                                                       
CONECT   35   22                                                            
CONECT   36   24                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

Download
3D PDB for NP0047054 (Eicosyl ferulate)
Download
SMILES for NP0047054 (Eicosyl ferulate)
[H]\C(=C(/[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCCCC
Download
INCHI for NP0047054 (Eicosyl ferulate)
InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22-
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View in JSmol
Synonyms
ValueSource
Eicosyl ferulic acidGenerator
Chemical FormulaC30H50O4
Average Mass474.7260 Da
Monoisotopic Mass474.37091 Da
IUPAC Nameicosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Nameicosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(=C(/[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22-
InChI KeyUBNJQWYYWIBSGN-GYHWCHFESA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pavetta owariensisLOTUS Database
Solanum tuberosumFooDB
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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCinnamic acids and derivatives  
Sub ClassHydroxycinnamic acids and derivatives  
Direct ParentCoumaric 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 FrameworkAromatic homomonocyclic 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
logP9.7ALOGPS
logP10.49ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity143.76 m³·mol⁻¹ChemAxon
Polarizability61.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007107  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5317019  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available