NP-MRD: Showing NP-Card for (2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid (NP0266630)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 11:02:00 UTC

Updated at

2022-09-08 11:02:00 UTC

NP-MRD ID

NP0266630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid

Description

(2E)-N-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. (2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid is found in Achillea wilhelmsii. Based on a literature review very few articles have been published on (2E)-N-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 35  0  0  0  0  0  0  0  0999 V2000
    9.7680   -0.0447    2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   -0.1354    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -0.1916    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -0.2333    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -0.2480    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -0.2467   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -0.2253   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.1778   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -0.9710   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -0.9139   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -1.7521   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -0.0716   -2.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    0.0947   -2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989    1.1791   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    0.8361   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    1.2092    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    0.8841    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    0.1578    2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823   -0.2369    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369    0.1058   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832   -0.9387    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4570    0.0634    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916    0.8557    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    0.5235   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -1.6826    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -2.1946    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -0.8803   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.3530   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715    1.3123   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742    2.1155   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    1.7766    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    1.1733    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011   -0.1190    3.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -0.8002    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -0.2005   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END


  Mrv1652309082213022D          

 20 20  0  0  0  0            999 V2000
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  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 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 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
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#CC#C\C=C\C(O)=NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO/c1-2-3-4-5-6-7-11-14-18(20)19-16-15-17-12-9-8-10-13-17/h8-14H,15-16H2,1H3,(H,19,20)/b14-11+

> <INCHI_KEY>
CIPVBKJMKXKOFD-SDNWHVSQSA-N

> <FORMULA>
C18H15NO

> <MOLECULAR_WEIGHT>
261.324

> <EXACT_MASS>
261.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.533707240122613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid

> <JCHEM_LOGP>
4.023240310845355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.904757061652651

> <JCHEM_PKA_STRONGEST_BASIC>
5.8739808723614715

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
85.26330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Value	Source
(2E)-N-(2-Phenylethyl)dec-2-en-4,6,8-triynimidate	Generator

Chemical Formula

C₁₈H₁₅NO

Average Mass

261.3240 Da

Monoisotopic Mass

261.11536 Da

IUPAC Name

(2E)-N-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid

Traditional Name

(2E)-N-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid

CAS Registry Number

Not Available

SMILES

CC#CC#CC#C\C=C\C(O)=NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C18H15NO/c1-2-3-4-5-6-7-11-14-18(20)19-16-15-17-12-9-8-10-13-17/h8-14H,15-16H2,1H3,(H,19,20)/b14-11+

InChI Key

CIPVBKJMKXKOFD-SDNWHVSQSA-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
Achillea wilhelmsii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	4.02	ChemAxon
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	5.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	85.26 m³·mol⁻¹	ChemAxon
Polarizability	31.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

59650639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14015868

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid (NP0266630)

MOL for NP0266630 ((2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid)

3D MOL for NP0266630 ((2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid)

3D SDF for NP0266630 ((2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid)

3D-SDF for NP0266630 ((2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid)

PDB for NP0266630 ((2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid)

3D PDB for NP0266630 ((2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid)

SMILES for NP0266630 ((2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid)

INCHI for NP0266630 ((2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid)

Structure for NP0266630 ((2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid)

3D Structure for NP0266630 ((2e)-n-(2-phenylethyl)dec-2-en-4,6,8-triynimidic acid)