NP-MRD: Showing NP-Card for {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine (NP0154770)

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Record Information

Version

2.0

Created at

2022-09-02 11:43:57 UTC

Updated at

2022-09-02 11:43:57 UTC

NP-MRD ID

NP0154770

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine

Description

Culantraramine belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine is found in Zanthoxylum avicennae and Zanthoxylum culantrillo. Based on a literature review very few articles have been published on Culantraramine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213432D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022213432D          

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   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 25 27  1  0  0  0  0
 22 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CCN(C)C)C=C1C1CC(C)=CC(C1=C(C)C)C1=CC(CCN(C)C)=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3

> <INCHI_KEY>
LLYGNRFRSDDNEH-UHFFFAOYSA-N

> <FORMULA>
C32H46N2O2

> <MOLECULAR_WEIGHT>
490.732

> <EXACT_MASS>
490.355928729

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.72947460835727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
6.104640707333332

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.514904098695634

> <JCHEM_POLAR_SURFACE_AREA>
24.94

> <JCHEM_REFRACTIVITY>
156.0952

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -9.336 -11.550   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   20   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   19   14   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆N₂O₂

Average Mass

490.7320 Da

Monoisotopic Mass

490.35593 Da

IUPAC Name

{2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine

Traditional Name

{2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCN(C)C)C=C1C1CC(C)=CC(C1=C(C)C)C1=CC(CCN(C)C)=CC=C1OC

InChI Identifier

InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3

InChI Key

LLYGNRFRSDDNEH-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 avicennae	LOTUS Database	35616633
Zanthoxylum culantrillo	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
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Tertiary aliphatic amine
Ether
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	5.61	ALOGPS
logP	6.1	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	24.94 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.1 m³·mol⁻¹	ChemAxon
Polarizability	58.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00000488

Chemspider ID

109120972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90475946

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-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine (NP0154770)

MOL for NP0154770 ({2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine)

3D MOL for NP0154770 ({2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine)

3D SDF for NP0154770 ({2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine)

3D-SDF for NP0154770 ({2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine)

PDB for NP0154770 ({2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine)

3D PDB for NP0154770 ({2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine)

SMILES for NP0154770 ({2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine)

INCHI for NP0154770 ({2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine)

Structure for NP0154770 ({2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine)

3D Structure for NP0154770 ({2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine)