NP-MRD: Showing NP-Card for N-Octacosanoyl tryptamine (NP0078638)

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Record Information

Version

2.0

Created at

2022-04-28 23:40:27 UTC

Updated at

2022-04-28 23:40:27 UTC

NP-MRD ID

NP0078638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Octacosanoyl tryptamine

Description

N-octacosanoyl tryptamine belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. N-Octacosanoyl tryptamine is found in Annona atemoya . N-Octacosanoyl tryptamine was first documented in 2005 (PMID: 15787445). Based on a literature review very few articles have been published on n-octacosanoyl tryptamine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201402D          

 41 42  0  0  0  0            999 V2000
   -3.2077    4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9527    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3034    3.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 40 41  1  0  0  0  0
M  END

     RDKit          3D

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 39106  1  0
 40107  1  0
M  END


  Mrv1652304292201402D          

 41 42  0  0  0  0            999 V2000
   -3.2077    4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.4502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    3.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4481    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8770    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3060    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7349    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4494    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1639    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8783    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5928    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3073    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0217    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7362    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4507    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1651    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8796    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3086    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  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  2  0  0  0  0
 13 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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H66N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-38(41)39-33-32-35-34-40-37-30-28-27-29-36(35)37/h27-30,34,40H,2-26,31-33H2,1H3,(H,39,41)

> <INCHI_KEY>
QGEMDYHVFPVUPU-UHFFFAOYSA-N

> <FORMULA>
C38H66N2O

> <MOLECULAR_WEIGHT>
566.959

> <EXACT_MASS>
566.517514753

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
78.10124350725256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(1H-indol-3-yl)ethyl]octacosanamide

> <ALOGPS_LOGP>
10.03

> <JCHEM_LOGP>
13.120036525

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.642336981721666

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.903542164854073

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2661822011159494

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
179.4686

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(1H-indol-3-yl)ethyl]octacosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -5.988   7.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.957   8.837   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.451   8.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.975   7.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.005   5.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.512   6.228   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.235   4.574   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.729   4.894   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.568   6.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.234   7.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.099   6.425   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.433   7.195   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.767   6.425   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.767   4.885   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.100   7.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.434   6.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.768   7.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.101   6.425   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.435   7.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.769   6.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.102   7.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.436   6.425   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.770   7.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.103   6.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.437   7.195   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.771   6.425   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.104   7.195   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.438   6.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.772   7.195   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.106   6.425   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.439   7.195   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.773   6.425   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.107   7.195   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.440   6.425   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.774   7.195   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.108   6.425   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.441   7.195   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.775   6.425   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.109   7.195   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.442   6.425   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.776   7.195   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   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                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₆N₂O

Average Mass

566.9590 Da

Monoisotopic Mass

566.51751 Da

IUPAC Name

N-[2-(1H-indol-3-yl)ethyl]octacosanamide

Traditional Name

N-[2-(1H-indol-3-yl)ethyl]octacosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C38H66N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-38(41)39-33-32-35-34-40-37-30-28-27-29-36(35)37/h27-30,34,40H,2-26,31-33H2,1H3,(H,39,41)

InChI Key

QGEMDYHVFPVUPU-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Annona atemoya	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	10.03	ALOGPS
logP	13.12	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	15.9	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.89 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	179.47 m³·mol⁻¹	ChemAxon
Polarizability	78.1 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

C00042787

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86041301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu YC, Chang FR, Chen CY: Tryptamine-derived amides and alkaloids from the seeds of Annona atemoya. J Nat Prod. 2005 Mar;68(3):406-8. doi: 10.1021/np040177x. [PubMed:15787445 ]

Showing NP-Card for N-Octacosanoyl tryptamine (NP0078638)

MOL for NP0078638 (N-Octacosanoyl tryptamine)

3D MOL for NP0078638 (N-Octacosanoyl tryptamine)

3D SDF for NP0078638 (N-Octacosanoyl tryptamine)

3D-SDF for NP0078638 (N-Octacosanoyl tryptamine)

PDB for NP0078638 (N-Octacosanoyl tryptamine)

3D PDB for NP0078638 (N-Octacosanoyl tryptamine)

SMILES for NP0078638 (N-Octacosanoyl tryptamine)

INCHI for NP0078638 (N-Octacosanoyl tryptamine)

Structure for NP0078638 (N-Octacosanoyl tryptamine)

3D Structure for NP0078638 (N-Octacosanoyl tryptamine)