NP-MRD: Showing NP-Card for Albine (NP0051259)

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Record Information

Version

2.0

Created at

2022-04-27 22:38:36 UTC

Updated at

2022-04-27 22:38:36 UTC

NP-MRD ID

NP0051259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Albine

Description

(1S,2R,9S,12R)-12-(prop-2-en-1-yl)-7,11-diazatricyclo[7.3.1.0²,⁷]Tridec-5-en-4-one belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Albine is found in Lupinus albus , Lupinus aschenbornii and Lupinus polyphyllus. Based on a literature review very few articles have been published on (1S,2R,9S,12R)-12-(prop-2-en-1-yl)-7,11-diazatricyclo[7.3.1.0²,⁷]Tridec-5-en-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.9115    1.8990    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    1.1215   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -0.3392   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -0.8117   -0.8547 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3184   -2.2899   -0.6802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -2.6497    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.1365    0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8089   -1.1845   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -0.3281   -0.3368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4704    0.8576   -0.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0176    1.7145   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    2.8127   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    4.0186   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    2.2935    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    1.0768    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.2630    0.7242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -1.1525    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.4875    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    2.9766    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    1.5787   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.6056    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.8757   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -0.7101   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -2.6265   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -3.7698    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -2.5661    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -2.8946   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.7059   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.6915   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.6522    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    1.5564    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    1.2695   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    2.1927   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    2.8953    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.6525    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -1.2520    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -1.4244    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  9  4  1  0
 16 10  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  6
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  6
  8 28  1  0
  8 29  1  0
  9 30  1  1
 10 31  1  1
 11 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
M  END

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.678   1.911   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.953   2.775   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.788   0.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.513  -0.488   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.128   0.184   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.017   1.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.292   2.584   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.853   2.728   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.696   0.660   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.583  -1.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.120  -0.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.419  -0.083   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.309   1.454   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.317   2.618   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.627   3.995   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.474   5.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.785   6.657   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀N₂O

Average Mass

232.3270 Da

Monoisotopic Mass

232.15756 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C=CC[C@H]1NC[C@@H]2C[C@@H]1[C@H]1CC(=O)C=CN1C2

InChI Identifier

InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13+,14+/m0/s1

InChI Key

QJVOZXGJOGJKPT-SCUASFONSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Lupinus albus	Plant	KNApSAcK
Lupinus aschenbornii	Plant	KNApSAcK
Lupinus polyphyllus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Tetrahydropyridines

Alternative Parents

Substituents

Tetrahydropyridine
Piperidine
Vinylogous amide
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Ketone
Allylamine
Azacycle
Secondary amine
Enamine
Secondary aliphatic amine
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

162862979

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Albine (NP0051259)

MOL for NP0051259 (Albine)

3D MOL for NP0051259 (Albine)

3D SDF for NP0051259 (Albine)

3D-SDF for NP0051259 (Albine)

PDB for NP0051259 (Albine)

3D PDB for NP0051259 (Albine)

SMILES for NP0051259 (Albine)

INCHI for NP0051259 (Albine)

Structure for NP0051259 (Albine)

3D Structure for NP0051259 (Albine)