NP-MRD: Showing NP-Card for 6-Angeloyloxyditropan-3-yl itaconate (NP0138003)

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Record Information

Version

2.0

Created at

2022-05-31 16:42:42 UTC

Updated at

2022-05-31 16:42:42 UTC

NP-MRD ID

NP0138003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Angeloyloxyditropan-3-yl itaconate

Description

6-Angeloyloxyditropan-3-yl itaconate belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. Based on a literature review very few articles have been published on 6-Angeloyloxyditropan-3-yl itaconate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218422D          

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M  END

     RDKit          3D

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M  END


  Mrv1652305312218422D          

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    1.3381    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    1.6520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2791    2.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    1.3776    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 38 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C(/C)C(=O)O[C@]1([H])C[C@@]2([H])C[C@]([H])(C[C@]1([H])N2C)OC(=O)CC(=C)C(=O)OC1([H])C[C@]2([H])CC[C@]([H])(C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38N2O6/c1-6-15(2)25(30)34-23-13-19-12-21(14-22(23)28(19)5)32-24(29)9-16(3)26(31)33-20-10-17-7-8-18(11-20)27(17)4/h6,17-23H,3,7-14H2,1-2,4-5H3/b15-6-/t17-,18+,19-,20?,21-,22+,23-/m1/s1

> <INCHI_KEY>
VWKHLWKXXWUJID-WGSXQKLXSA-N

> <FORMULA>
C26H38N2O6

> <MOLECULAR_WEIGHT>
474.598

> <EXACT_MASS>
474.272986952

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.536237812566256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,6R)-8-methyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-methylidenebutanedioate

> <JCHEM_LOGP>
2.747461216333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.444117456353771

> <JCHEM_POLAR_SURFACE_AREA>
85.38

> <JCHEM_REFRACTIVITY>
127.26579999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,6R)-8-methyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-methylidenebutanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0     -18.824  -1.750   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0     -17.288  -1.635   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.620  -0.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.421  -2.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.089  -4.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.885  -2.792   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -14.018  -4.064   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -14.217  -1.405   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.681  -1.289   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0     -13.596  -0.050   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0     -11.911  -2.623   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.388  -2.853   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -9.935  -4.324   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      -9.260  -1.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.375  -0.270   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -9.317   1.269   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0     -10.647   0.598   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.119   0.144   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0     -12.447   1.649   0.000  0.00  0.00           H+0
HETATM   20  N   UNK     0     -10.879  -1.138   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -9.848   0.006   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.041   0.500   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.707  -0.270   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.707  -1.810   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.374   0.500   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.040  -0.270   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.040  -1.810   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.706   0.500   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.706   2.040   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.373  -0.270   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.039   0.500   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -1.400   1.220   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       1.234  -0.367   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.705   0.087   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       3.753  -1.042   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       3.268   1.520   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.498   2.854   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.975   3.084   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       0.521   4.555   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      -0.154   2.036   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.215   1.802   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.548   2.572   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   18                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   20                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    9   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33   40                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   41                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38   31                                                       
CONECT   41   38   34   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
6-Angeloyloxyditropan-3-yl itaconic acid	Generator

Chemical Formula

C₂₆H₃₈N₂O₆

Average Mass

474.5980 Da

Monoisotopic Mass

474.27299 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

182015-05-0

SMILES

[H]\C(C)=C(/C)C(=O)O[C@]1([H])C[C@@]2([H])C[C@]([H])(C[C@]1([H])N2C)OC(=O)CC(=C)C(=O)OC1([H])C[C@]2([H])CC[C@]([H])(C1)N2C

InChI Identifier

InChI=1S/C26H38N2O6/c1-6-15(2)25(30)34-23-13-19-12-21(14-22(23)28(19)5)32-24(29)9-16(3)26(31)33-20-10-17-7-8-18(11-20)27(17)4/h6,17-23H,3,7-14H2,1-2,4-5H3/b15-6-/t17-,18+,19-,20?,21-,22+,23-/m1/s1

InChI Key

VWKHLWKXXWUJID-WGSXQKLXSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
N-alkylpyrrolidine
Piperidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

134715039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 6-Angeloyloxyditropan-3-yl itaconate (NP0138003)

MOL for NP0138003 (6-Angeloyloxyditropan-3-yl itaconate)

3D MOL for NP0138003 (6-Angeloyloxyditropan-3-yl itaconate)

3D SDF for NP0138003 (6-Angeloyloxyditropan-3-yl itaconate)

3D-SDF for NP0138003 (6-Angeloyloxyditropan-3-yl itaconate)

PDB for NP0138003 (6-Angeloyloxyditropan-3-yl itaconate)

3D PDB for NP0138003 (6-Angeloyloxyditropan-3-yl itaconate)

SMILES for NP0138003 (6-Angeloyloxyditropan-3-yl itaconate)

INCHI for NP0138003 (6-Angeloyloxyditropan-3-yl itaconate)

Structure for NP0138003 (6-Angeloyloxyditropan-3-yl itaconate)

3D Structure for NP0138003 (6-Angeloyloxyditropan-3-yl itaconate)