NP-MRD: Showing NP-Card for Vanillyl octanamide (NP0046500)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 20:04:16 UTC

Updated at

2022-03-17 20:04:16 UTC

NP-MRD ID

NP0046500

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vanillyl octanamide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007301516532D          

 20 20  0  0  0  0            999 V2000
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   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
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  4  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCN=C(O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-11-17-16(19)13-9-10-14(18)15(12-13)20-2/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19)

> <INCHI_KEY>
CMUQEPIYTHQKDV-UHFFFAOYSA-N

> <FORMULA>
C16H25NO3

> <MOLECULAR_WEIGHT>
279.38

> <EXACT_MASS>
279.183443669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39760280724049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-methoxy-N-octylbenzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.508103390333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.332346292150795

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.406795373363652

> <JCHEM_PKA_STRONGEST_BASIC>
5.202870303961093

> <JCHEM_POLAR_SURFACE_AREA>
62.05000000000001

> <JCHEM_REFRACTIVITY>
81.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-methoxy-N-octylbenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  11.550   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      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.667  12.320   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       9.336  14.630   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   20                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   13                                                       
CONECT   10    9   14                                                       
CONECT   11    8   17                                                       
CONECT   12   13   15                                                       
CONECT   13    9   12   16                                                  
CONECT   14   10   15   18                                                  
CONECT   15   12   14   20                                                  
CONECT   16   13   17   19                                                  
CONECT   17   11   16                                                       
CONECT   18   14                                                            
CONECT   19   16                                                            
CONECT   20    2   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₅NO₃

Average Mass

279.3800 Da

Monoisotopic Mass

279.18344 Da

IUPAC Name

4-hydroxy-3-methoxy-N-octylbenzene-1-carboximidic acid

Traditional Name

4-hydroxy-3-methoxy-N-octylbenzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCN=C(O)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-11-17-16(19)13-9-10-14(18)15(12-13)20-2/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19)

InChI Key

CMUQEPIYTHQKDV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Capsicum annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	4.37	ALOGPS
logP	4.51	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	5.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	81.28 m³·mol⁻¹	ChemAxon
Polarizability	33.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

FDB004692

KNApSAcK ID

Not Available

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

42759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Vanillyl octanamide (NP0046500)

MOL for NP0046500 (Vanillyl octanamide)

3D MOL for NP0046500 (Vanillyl octanamide)

3D SDF for NP0046500 (Vanillyl octanamide)

3D-SDF for NP0046500 (Vanillyl octanamide)

PDB for NP0046500 (Vanillyl octanamide)

3D PDB for NP0046500 (Vanillyl octanamide)

SMILES for NP0046500 (Vanillyl octanamide)

INCHI for NP0046500 (Vanillyl octanamide)

Structure for NP0046500 (Vanillyl octanamide)

3D Structure for NP0046500 (Vanillyl octanamide)