NP-MRD: Showing NP-Card for n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid (NP0287990)

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Record Information

Version

2.0

Created at

2022-09-09 17:30:24 UTC

Updated at

2022-09-09 17:30:24 UTC

NP-MRD ID

NP0287990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

N-[2-(4-{[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid is found in Swinglea glutinosa. Based on a literature review very few articles have been published on N-[2-(4-{[4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219302D          

 32 33  0  0  0  0            999 V2000
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    5.6313    1.1304   -1.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    0.0965   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -0.6961   -2.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092219302D          

 32 33  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0287990

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO4/c1-20(2)10-15-26(32-22(4)29)21(3)17-19-31-25-13-11-23(12-14-25)16-18-28-27(30)24-8-6-5-7-9-24/h5-14,17,26H,15-16,18-19H2,1-4H3,(H,28,30)/b21-17+

> <INCHI_KEY>
JPYHCVFOUSSVQY-HEHNFIMWSA-N

> <FORMULA>
C27H33NO4

> <MOLECULAR_WEIGHT>
435.564

> <EXACT_MASS>
435.240958547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.624490936030725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
5.9539040676666675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.34306215982403

> <JCHEM_PKA_STRONGEST_BASIC>
5.000927654781073

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
129.9734

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334 -22.330   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000 -29.260   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.000 -30.800   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.334 -31.570   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667 -30.800   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334 -33.110   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000 -33.880   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000 -35.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -36.190   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667 -33.880   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   19   32                                                       
CONECT   32   31   16                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₂₇H₃₃NO₄

Average Mass

435.5640 Da

Monoisotopic Mass

435.24096 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(OC(C)=O)C(\C)=C\COC1=CC=C(CCN=C(O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C27H33NO4/c1-20(2)10-15-26(32-22(4)29)21(3)17-19-31-25-13-11-23(12-14-25)16-18-28-27(30)24-8-6-5-7-9-24/h5-14,17,26H,15-16,18-19H2,1-4H3,(H,28,30)/b21-17+

InChI Key

JPYHCVFOUSSVQY-HEHNFIMWSA-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
Swinglea glutinosa	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
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen 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	5.95	ChemAxon
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	129.97 m³·mol⁻¹	ChemAxon
Polarizability	50.62 Å³	ChemAxon
Number of Rings	2	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

10294086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21678589

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-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid (NP0287990)

MOL for NP0287990 (n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D MOL for NP0287990 (n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D SDF for NP0287990 (n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D-SDF for NP0287990 (n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

PDB for NP0287990 (n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D PDB for NP0287990 (n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

SMILES for NP0287990 (n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

INCHI for NP0287990 (n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

Structure for NP0287990 (n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D Structure for NP0287990 (n-[2-(4-{[(2e)-4-(acetyloxy)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)