NP-MRD: Showing NP-Card for Isoporoidine (NP0139033)

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Record Information

Version

2.0

Created at

2022-06-29 19:36:34 UTC

Updated at

2022-06-29 19:36:34 UTC

NP-MRD ID

NP0139033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoporoidine

Description

Isoporoidine 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. Isoporoidine is found in Erythroxylum monogynum. Based on a literature review very few articles have been published on Isoporoidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
    4.6197    0.7676   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    0.2167   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -0.2049    0.3001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8742   -1.2715    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -0.6306    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -1.8207    0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    0.1922    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -0.2164    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5005    0.5660    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.8981    1.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7096   -0.3748    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -0.3265   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    0.5739   -0.9788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6363   -0.1708   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    1.6541   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    0.0318   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    1.7518   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    0.9257   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -0.6518   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    1.0164   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    0.6994    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.9910    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -0.8313    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020   -1.7828   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.2920    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    1.5554    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    0.0343    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    1.4848    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -1.2775    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -0.4822    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106    0.1919   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174   -1.3229   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    0.9002   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    0.2918   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -1.2027   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    2.0986   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14  8  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  1
  4 22  1  0
  4 23  1  0
  4 24  1  0
  8 25  1  1
  9 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  6
 14 34  1  0
 14 35  1  0
 15 36  1  0
M  END


  Mrv1652306292221362D          

 15 16  0  0  1  0            999 V2000
   -3.5972   -0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.0602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7466    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183    1.5452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0865    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.8583    0.0000 N   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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  1  0  0  0
 10 15  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0139033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO2/c1-3-8(2)12(14)15-11-6-9-4-5-10(7-11)13-9/h8-11,13H,3-7H2,1-2H3/t8?,9-,10+,11?

> <INCHI_KEY>
UUNPOIBDFMMWPX-GGWWSXTCSA-N

> <FORMULA>
C12H21NO2

> <MOLECULAR_WEIGHT>
211.305

> <EXACT_MASS>
211.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.897676593024663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl 2-methylbutanoate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.7797289283333324

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.016206109034586

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
58.25300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -6.715  -0.469   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.381   0.301   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.047  -0.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.047  -2.009   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.714   0.301   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.714   1.841   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.380  -0.469   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.046   0.301   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.226  -0.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.698  -0.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.260   1.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.490   2.655   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.967   2.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.161   1.837   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.207   1.602   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₂₁NO₂

Average Mass

211.3050 Da

Monoisotopic Mass

211.15723 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2

InChI Identifier

InChI=1S/C12H21NO2/c1-3-8(2)12(14)15-11-6-9-4-5-10(7-11)13-9/h8-11,13H,3-7H2,1-2H3/t8?,9-,10+,11?

InChI Key

UUNPOIBDFMMWPX-GGWWSXTCSA-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
Erythroxylum monogynum	LOTUS Database	35616633

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
Fatty acid ester
Piperidine
Fatty acyl
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
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

114545082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12311200

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isoporoidine (NP0139033)

MOL for NP0139033 (Isoporoidine)

3D MOL for NP0139033 (Isoporoidine)

3D SDF for NP0139033 (Isoporoidine)

3D-SDF for NP0139033 (Isoporoidine)

PDB for NP0139033 (Isoporoidine)

3D PDB for NP0139033 (Isoporoidine)

SMILES for NP0139033 (Isoporoidine)

INCHI for NP0139033 (Isoporoidine)

Structure for NP0139033 (Isoporoidine)

3D Structure for NP0139033 (Isoporoidine)