NP-MRD: Showing NP-Card for 15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine (NP0304088)

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Record Information

Version

2.0

Created at

2022-09-10 18:55:42 UTC

Updated at

2022-09-10 18:55:42 UTC

NP-MRD ID

NP0304088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine

Description

AC1N6M3L belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine is found in Buxus microphylla and Buxus sempervirens. AC1N6M3L is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520042D          

 29 33  0  0  0  0            999 V2000
   -0.4756   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5850   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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  3 22  1  0  0  0  0
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 25 27  1  0  0  0  0
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 27 29  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231520042D          

 29 33  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0304088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3

> <INCHI_KEY>
PLKVWYPBRRRIQG-UHFFFAOYSA-N

> <FORMULA>
C27H48N2

> <MOLECULAR_WEIGHT>
400.695

> <EXACT_MASS>
400.381749554

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.26193883509271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.2486556123333346

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.883741470308042

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
123.51039999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.365  -2.082   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      12.741   0.499   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      13.686   1.715   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.321  -0.927   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   21                                             
CONECT    7    6    8                                                       
CONECT    8    7    6    9   18                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    8   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    6   22                                                  
CONECT   22   21    3   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   13   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈N₂

Average Mass

400.6950 Da

Monoisotopic Mass

400.38175 Da

IUPAC Name

15-[1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine

Traditional Name

15-[1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine

CAS Registry Number

Not Available

SMILES

CNC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)N(C)C

InChI Identifier

InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3

InChI Key

PLKVWYPBRRRIQG-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
Buxus microphylla	LOTUS Database	35616633
Buxus sempervirens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
22-azasteroid
9(beta),19-cyclo-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Steroidal alkaloid
Azasteroid
Alkaloid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary amine
Secondary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.44	ALOGPS
logP	5.25	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	10.88	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	123.51 m³·mol⁻¹	ChemAxon
Polarizability	51.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

4262178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine (NP0304088)

MOL for NP0304088 (15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine)

3D MOL for NP0304088 (15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine)

3D SDF for NP0304088 (15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine)

3D-SDF for NP0304088 (15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine)

PDB for NP0304088 (15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine)

3D PDB for NP0304088 (15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine)

SMILES for NP0304088 (15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine)

INCHI for NP0304088 (15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine)

Structure for NP0304088 (15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine)

3D Structure for NP0304088 (15-[1-(dimethylamino)ethyl]-n,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-amine)