NP-MRD: Showing NP-Card for multiflorine (NP0289271)

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Record Information

Version

2.0

Created at

2022-09-09 19:22:39 UTC

Updated at

2022-09-09 19:22:40 UTC

NP-MRD ID

NP0289271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

multiflorine

Description

Multiflorine belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative. multiflorine is found in Adenocarpus hispanicus, Lupinus albescens, Lupinus albus, Lupinus angustifolius, Lupinus arcticus, Lupinus digitatus, Lupinus lanatus, Lupinus mexicanus, Lupinus multiflorus, Lupinus mutabilis, Lupinus pilosus, Lupinus polyphyllus and Lupinus pubescens. multiflorine was first documented in 2006 (PMID: 17015949). Based on a literature review a small amount of articles have been published on Multiflorine (PMID: 36068017) (PMID: 31783673) (PMID: 31608542) (PMID: 25973898).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
    5.0465    1.9765    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    1.1395    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -0.2744    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.1885    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.7456    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -1.5890    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.3320   -0.3658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0102   -0.4206   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    0.8829   -0.9870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2218    1.3870    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.6495    0.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    1.3182    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    0.6705    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.7965   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -1.4249    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -0.6933    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0093    0.5432   -0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7106    1.5659    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -0.6528    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -2.2431    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -2.6528    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -1.4884    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -2.2622   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.1337   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.8903   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.6707   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    2.4852    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    1.2243    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    2.3903    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    1.1674    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    1.1489   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    0.9223    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -1.3402    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135   -1.0476   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.4606    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -2.4608    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -0.6837    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.4439   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    2.5891   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.6054    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 18  1  0
 18 17  1  0
 17  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  7 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
  3  2  1  0
 11 16  1  0
  5 17  1  0
 10  9  1  0
 18 39  1  0
 18 40  1  0
 17 38  1  6
  9 26  1  6
  8 24  1  0
  8 25  1  0
  7 23  1  6
  6 21  1  0
  6 22  1  0
  4 20  1  0
  3 19  1  0
 16 37  1  1
 15 35  1  0
 15 36  1  0
 14 33  1  0
 14 34  1  0
 13 31  1  0
 13 32  1  0
 12 29  1  0
 12 30  1  0
 10 27  1  0
 10 28  1  0
M  END


  Mrv1652309092221222D          

 18 21  0  0  1  0            999 V2000
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.5834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7469    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    1.4084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4084    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 11  1  1  0  0  0
  9 17  1  0  0  0  0
 17  5  1  6  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1C[C@@H]2[C@H]3C[C@@H](CN2C=C1)[C@@H]1CCCCN1C3

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1

> <INCHI_KEY>
HQSKZPOVBDNEGN-NZBPQXDJSA-N

> <FORMULA>
C15H22N2O

> <MOLECULAR_WEIGHT>
246.354

> <EXACT_MASS>
246.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.308667251802014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one

> <JCHEM_LOGP>
1.376241402999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.596911645005296

> <JCHEM_PKA_STRONGEST_BASIC>
9.218515853763183

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
72.38020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.089  -1.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.629  -1.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.394   0.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.089   2.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.629   2.629   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.718   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.052   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.385   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.385  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.052  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.718   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    7   11                                                  
CONECT   17    9    5   18                                                  
CONECT   18   17    2                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂N₂O

Average Mass

246.3540 Da

Monoisotopic Mass

246.17321 Da

IUPAC Name

(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one

Traditional Name

(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one

CAS Registry Number

Not Available

SMILES

O=C1C[C@@H]2[C@H]3C[C@@H](CN2C=C1)[C@@H]1CCCCN1C3

InChI Identifier

InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1

InChI Key

HQSKZPOVBDNEGN-NZBPQXDJSA-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
Adenocarpus hispanicus	LOTUS Database	35616633
Lupinus albescens	LOTUS Database	35616633
Lupinus albus	LOTUS Database	35616633
Lupinus angustifolius	LOTUS Database	35616633
Lupinus arcticus	LOTUS Database	35616633
Lupinus digitatus	LOTUS Database	35616633
Lupinus lanatus	LOTUS Database	35616633
Lupinus mexicanus	LOTUS Database	35616633
Lupinus multiflorus	LOTUS Database	35616633
Lupinus mutabilis	LOTUS Database	35616633
Lupinus pilosus	LOTUS Database	35616633
Lupinus polyphyllus	LOTUS Database	35616633
Lupinus pubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizidines

Sub Class

Not Available

Direct Parent

Quinolizidines

Alternative Parents

Substituents

Quinolizidine
Tetrahydropyridine
Piperidine
Vinylogous amide
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Enamine
Allylamine
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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
logP	1.38	ChemAxon
pKa (Strongest Acidic)	18.6	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	72.38 m³·mol⁻¹	ChemAxon
Polarizability	27.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00002228

Chemspider ID

5293954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918763

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Engel AM, Klevenhusen F, Moenning JL, Numata J, Fischer-Tenhagen C, Sachse B, Schafer B, Fry H, Kappenstein O, Pieper R: Investigations on the Transfer of Quinolizidine Alkaloids from Lupinus angustifolius into the Milk of Dairy Cows. J Agric Food Chem. 2022 Sep 21;70(37):11749-11758. doi: 10.1021/acs.jafc.2c02517. Epub 2022 Sep 6. [PubMed:36068017 ]
Swiecicki W, Czepiel K, Wilczura P, Barzyk P, Kaczmarek Z, Kroc M: Chromatographic Fingerprinting of the Old World Lupins Seed Alkaloids: A Supplemental Tool in Species Discrimination. Plants (Basel). 2019 Nov 27;8(12):548. doi: 10.3390/plants8120548. [PubMed:31783673 ]
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LOTUS database [Link]

Showing NP-Card for multiflorine (NP0289271)

MOL for NP0289271 (multiflorine)

3D MOL for NP0289271 (multiflorine)

3D SDF for NP0289271 (multiflorine)

3D-SDF for NP0289271 (multiflorine)

PDB for NP0289271 (multiflorine)

3D PDB for NP0289271 (multiflorine)

SMILES for NP0289271 (multiflorine)

INCHI for NP0289271 (multiflorine)

Structure for NP0289271 (multiflorine)

3D Structure for NP0289271 (multiflorine)