NP-MRD: Showing NP-Card for n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid (NP0204571)

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Record Information

Version

2.0

Created at

2022-09-05 00:16:15 UTC

Updated at

2022-09-05 00:16:15 UTC

NP-MRD ID

NP0204571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid

Description

N-[(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]ethanimidic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid is found in Buxus rugulosa. Based on a literature review very few articles have been published on N-[(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052202162D          

 30 34  0  0  1  0            999 V2000
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052202162D          

 30 34  0  0  1  0            999 V2000
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  5 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0204571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](N=C(C)O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N2O/c1-17(28-7)19-10-12-25(6)21-9-8-20-23(3,4)22(29-18(2)30)11-13-26(20)16-27(21,26)15-14-24(19,25)5/h17,19-22,28H,8-16H2,1-7H3,(H,29,30)/t17-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1

> <INCHI_KEY>
IXKWMHYTPDVHMP-DCGBGGOISA-N

> <FORMULA>
C27H46N2O

> <MOLECULAR_WEIGHT>
414.678

> <EXACT_MASS>
414.361014109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.708298847556286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]ethanimidic acid

> <JCHEM_LOGP>
2.5958746360582143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.536326770403397

> <JCHEM_PKA_STRONGEST_BASIC>
10.78662087370217

> <JCHEM_POLAR_SURFACE_AREA>
44.620000000000005

> <JCHEM_REFRACTIVITY>
123.40659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      12.741   5.119   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.365   2.538   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.873   3.444   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.834   5.164   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   29                                             
CONECT    9    8                                                            
CONECT   10    8   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   13   25   26                                             
CONECT   25   24   26                                                       
CONECT   26   25   10   24   27                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    5    8   30                                             
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Value	Source
N-[(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,12,16-Tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl]ethanimidate	Generator

Chemical Formula

C₂₇H₄₆N₂O

Average Mass

414.6780 Da

Monoisotopic Mass

414.36101 Da

IUPAC Name

N-[(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]ethanimidic acid

Traditional Name

N-[(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CN[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](N=C(C)O)C4(C)C

InChI Identifier

InChI=1S/C27H46N2O/c1-17(28-7)19-10-12-25(6)21-9-8-20-23(3,4)22(29-18(2)30)11-13-26(20)16-27(21,26)15-14-24(19,25)5/h17,19-22,28H,8-16H2,1-7H3,(H,29,30)/t17-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1

InChI Key

IXKWMHYTPDVHMP-DCGBGGOISA-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 rugulosa	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
Carboximidic acid
Carboximidic acid derivative
Secondary aliphatic amine
Secondary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
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	2.6	ChemAxon
pKa (Strongest Acidic)	4.54	ChemAxon
pKa (Strongest Basic)	10.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	123.41 m³·mol⁻¹	ChemAxon
Polarizability	51.71 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

162919434

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid (NP0204571)

MOL for NP0204571 (n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid)

3D MOL for NP0204571 (n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid)

3D SDF for NP0204571 (n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid)

3D-SDF for NP0204571 (n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid)

PDB for NP0204571 (n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid)

3D PDB for NP0204571 (n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid)

SMILES for NP0204571 (n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid)

INCHI for NP0204571 (n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid)

Structure for NP0204571 (n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid)

3D Structure for NP0204571 (n-[(1s,3r,6s,8r,11s,12s,15s,16r)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]ethanimidic acid)