NP-MRD: Showing NP-Card for {2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine (NP0155185)

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Record Information

Version

2.0

Created at

2022-09-02 12:11:47 UTC

Updated at

2022-09-02 12:11:48 UTC

NP-MRD ID

NP0155185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine

Description

{2-[4-Methoxy-3-(5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl)phenyl]ethyl}(methyl)amine belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. {2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine is found in Zanthoxylum coriaceum. {2-[4-Methoxy-3-(5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl)phenyl]ethyl}(methyl)amine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512032D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241512032D          

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  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  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  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  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
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCC1=CC=C(OC)C(=C1)C1CC(C)=CC(C1C(C)C)C1=CC(CCNC)=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N2O2/c1-20(2)30-26(24-18-22(12-14-31-4)8-10-28(24)33-6)16-21(3)17-27(30)25-19-23(13-15-32-5)9-11-29(25)34-7/h8-11,16,18-20,26-27,30-32H,12-15,17H2,1-7H3

> <INCHI_KEY>
ARKNYYXVUBVCHV-UHFFFAOYSA-N

> <FORMULA>
C30H44N2O2

> <MOLECULAR_WEIGHT>
464.694

> <EXACT_MASS>
464.340278665

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.472878270225195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-methoxy-3-(5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methyl-6-(propan-2-yl)cyclohex-3-en-1-yl)phenyl]ethyl}(methyl)amine

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.787782138666667

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.41545603797834

> <JCHEM_POLAR_SURFACE_AREA>
42.519999999999996

> <JCHEM_REFRACTIVITY>
144.92239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-3-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334 -11.550   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   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11    5                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   15                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄N₂O₂

Average Mass

464.6940 Da

Monoisotopic Mass

464.34028 Da

IUPAC Name

{2-[4-methoxy-3-(5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methyl-6-(propan-2-yl)cyclohex-3-en-1-yl)phenyl]ethyl}(methyl)amine

Traditional Name

{2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-3-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine

CAS Registry Number

Not Available

SMILES

CNCCC1=CC=C(OC)C(=C1)C1CC(C)=CC(C1C(C)C)C1=CC(CCNC)=CC=C1OC

InChI Identifier

InChI=1S/C30H44N2O2/c1-20(2)30-26(24-18-22(12-14-31-4)8-10-28(24)33-6)16-21(3)17-27(30)25-19-23(13-15-32-5)9-11-29(25)34-7/h8-11,16,18-20,26-27,30-32H,12-15,17H2,1-7H3

InChI Key

ARKNYYXVUBVCHV-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
Zanthoxylum coriaceum	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
P-menthane monoterpenoid
Phenethylamine
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Ether
Secondary aliphatic amine
Secondary amine
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	4.73	ALOGPS
logP	5.79	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	10.42	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	42.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.92 m³·mol⁻¹	ChemAxon
Polarizability	56.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine (NP0155185)

MOL for NP0155185 ({2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine)

3D MOL for NP0155185 ({2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine)

3D SDF for NP0155185 ({2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine)

3D-SDF for NP0155185 ({2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine)

PDB for NP0155185 ({2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine)

3D PDB for NP0155185 ({2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine)

SMILES for NP0155185 ({2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine)

INCHI for NP0155185 ({2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine)

Structure for NP0155185 ({2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine)

3D Structure for NP0155185 ({2-[3-(6-isopropyl-5-{2-methoxy-5-[2-(methylamino)ethyl]phenyl}-3-methylcyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}(methyl)amine)