NP-MRD: Showing NP-Card for dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine (NP0175914)

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Record Information

Version

2.0

Created at

2022-09-03 13:29:25 UTC

Updated at

2022-09-03 13:29:26 UTC

NP-MRD ID

NP0175914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine

Description

Dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine is found in Aconitum seravschanicum. Based on a literature review very few articles have been published on dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032215292D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032215292D          

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 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
 18 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
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  2  0  0  0  0
  6 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCC1=CC=C(OCC2=CC34CC5C6C7(C)CN5C5C3CC2CC4C65CCC7)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H40N2O/c1-28-10-4-11-30-25-14-20-13-23-27(30)32(18-28)24(26(28)30)16-29(23,25)15-21(20)17-33-22-7-5-19(6-8-22)9-12-31(2)3/h5-8,15,20,23-27H,4,9-14,16-18H2,1-3H3

> <INCHI_KEY>
GWMRACWLCOWLPK-UHFFFAOYSA-N

> <FORMULA>
C30H40N2O

> <MOLECULAR_WEIGHT>
444.663

> <EXACT_MASS>
444.314063916

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.442329123988145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.2238748390000005

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.235619578033653

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
134.20649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.855  -0.884   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -11.818   0.255   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -12.287   1.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.314  -0.072   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.278   1.067   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.773   0.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.737   1.879   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.232   1.551   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.763   0.084   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.259  -0.243   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.223   0.896   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.718   0.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.494   1.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.091   1.185   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.661   1.913   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.216   1.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.379  -0.088   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.548  -1.271   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.229  -2.652   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.002  -0.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.131   0.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.497   1.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.803   0.273   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.900  -1.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.395  -0.629   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.202  -1.746   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.056  -0.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.370  -0.066   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.138   0.309   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.329  -0.655   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.161  -2.019   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.799  -1.055   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.304  -0.728   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25   29                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24   29                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   14   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   12   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   14   23                                                  
CONECT   30   24   16   31                                                  
CONECT   31   30   18                                                       
CONECT   32    9   33                                                       
CONECT   33   32    6                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀N₂O

Average Mass

444.6630 Da

Monoisotopic Mass

444.31406 Da

IUPAC Name

dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine

Traditional Name

dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine

CAS Registry Number

Not Available

SMILES

CN(C)CCC1=CC=C(OCC2=CC34CC5C6C7(C)CN5C5C3CC2CC4C65CCC7)C=C1

InChI Identifier

InChI=1S/C30H40N2O/c1-28-10-4-11-30-25-14-20-13-23-27(30)32(18-28)24(26(28)30)16-29(23,25)15-21(20)17-33-22-7-5-19(6-8-22)9-12-31(2)3/h5-8,15,20,23-27H,4,9-14,16-18H2,1-3H3

InChI Key

GWMRACWLCOWLPK-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
Aconitum zeravschanicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Azaspirodecane
Quinolizidine
Alkaloid or derivatives
Indole or derivatives
Indolizidine
Isoindoline
Isoindole or derivatives
Phenethylamine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Azepane
Aralkylamine
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Ether
Azacycle
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
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	3.99	ALOGPS
logP	4.22	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	10.24	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	15.71 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.21 m³·mol⁻¹	ChemAxon
Polarizability	54.44 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

13892203

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine (NP0175914)

MOL for NP0175914 (dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine)

3D MOL for NP0175914 (dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine)

3D SDF for NP0175914 (dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine)

3D-SDF for NP0175914 (dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine)

PDB for NP0175914 (dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine)

3D PDB for NP0175914 (dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine)

SMILES for NP0175914 (dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine)

INCHI for NP0175914 (dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine)

Structure for NP0175914 (dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine)

3D Structure for NP0175914 (dimethyl({2-[4-({5-methyl-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadec-12-en-12-yl}methoxy)phenyl]ethyl})amine)