NP-MRD: Showing NP-Card for n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide (NP0187874)

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Record Information

Version

2.0

Created at

2022-09-04 04:07:00 UTC

Updated at

2022-09-04 04:07:00 UTC

NP-MRD ID

NP0187874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide

Description

N-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide is found in Gracilaria coronopifolia. N-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502112D          

 31 31  0  0  0  0            999 V2000
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   -0.5401   -9.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3502  -10.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604  -10.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8608  -11.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009  -11.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2912  -10.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 30  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004261502112D          

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M  END
> <DATABASE_ID>
NP0187874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)C1=CC=CC(C)=C1O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H40ClNO3/c1-5-6-7-8-10-15-23(31-4)16-11-9-12-18-25(29)28(3)20-22(19-27)24-17-13-14-21(2)26(24)30/h9,11,13-14,17,19,23,30H,5-8,10,12,15-16,18,20H2,1-4H3

> <INCHI_KEY>
ONLRPLDTZJYMBK-UHFFFAOYSA-N

> <FORMULA>
C26H40ClNO3

> <MOLECULAR_WEIGHT>
450.06

> <EXACT_MASS>
449.2696719

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.74921067272502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
6.676543281000001

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.454702789173336

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9567045565532001

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
132.39789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -2.520 -17.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.008 -17.316   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.512 -18.189   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.520 -19.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.033 -19.062   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.041 -20.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.553 -19.935   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.561 -21.099   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.073 -20.808   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.082 -21.972   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.594 -21.681   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.098 -20.226   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.610 -19.935   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.618 -21.099   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      14.114 -18.480   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      13.106 -17.316   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.627 -18.189   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.131 -16.734   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.122 -15.570   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      15.627 -14.115   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      17.643 -16.443   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.147 -14.988   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.659 -14.697   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.667 -15.861   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.163 -17.316   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.171 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.651 -17.607   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.147 -19.062   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.057 -18.480   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.569 -18.189   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   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀ClNO₃

Average Mass

450.0600 Da

Monoisotopic Mass

449.26967 Da

IUPAC Name

N-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide

Traditional Name

N-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)C1=CC=CC(C)=C1O)OC

InChI Identifier

InChI=1S/C26H40ClNO3/c1-5-6-7-8-10-15-23(31-4)16-11-9-12-18-25(29)28(3)20-22(19-27)24-17-13-14-21(2)26(24)30/h9,11,13-14,17,19,23,30H,5-8,10,12,15-16,18,20H2,1-4H3

InChI Key

ONLRPLDTZJYMBK-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, 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
Gracilaria coronopifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-cresol
Styrene
1-hydroxy-4-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
N-acyl-amine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Dialkyl ether
Ether
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Organochloride
Organohalogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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	7.15	ALOGPS
logP	6.68	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-0.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	132.4 m³·mol⁻¹	ChemAxon
Polarizability	52.75 Å³	ChemAxon
Number of Rings	1	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

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

75183865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide (NP0187874)

MOL for NP0187874 (n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

3D MOL for NP0187874 (n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

3D SDF for NP0187874 (n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

3D-SDF for NP0187874 (n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

PDB for NP0187874 (n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

3D PDB for NP0187874 (n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

SMILES for NP0187874 (n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

INCHI for NP0187874 (n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

Structure for NP0187874 (n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

3D Structure for NP0187874 (n-[3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)