NP-MRD: Showing NP-Card for Kokusaginine (NP0051235)

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Record Information

Version

2.0

Created at

2022-04-27 22:37:33 UTC

Updated at

2022-04-27 22:37:33 UTC

NP-MRD ID

NP0051235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kokusaginine

Description

Kokusaginine belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. Kokusaginine is found in Acronychia baeurlenii, Acronychia baueri, Acronychia laurifolia , Acronychia oligophylebia, Acronychia pedunculata , Acronychia pubescens, Acronychia spp., Almeidea rubra, Araliopsis soyauxii, Balfourodendron riedelianum, Bauerella simpllicifolia ssp. neo-scotica, Brombya sp. nov, Choisya arizonica, Choisya mollis, Choisya ternata, Clausena dunniana, Comptonella sessilifoliola, Dutaillyea drupacea, Dutaillyea oreophila, Esenbeckia alata, Esenbeckia belizencis, Esenbeckia febrifuga, Esenbeckia grandiflora, Esenbeckia grandiflora ssp. brevipetiolata, Esenbeckia hieronimi, Esenbeckia leiocarpa, Esenbeckia litoralis, Esenbeckia pentaphylla, Esenbeckia pilocarpoides, Euodia alata, Euodia belahe, Euodia euneura, Euodia lepta , Euodia litoralis, Euodia macrocarpa, Euodia pachyphylla, Euodia pilulifera, Euodia roxburghiana, Euodia spp., Euodia xanthoxyloides, Flindersia collina, Flindersia maculosa, Flindersia pubescens, Flindersia schottiana, Glycosmis bilocularis, Glycosmis cyanocarpa, Glycosmis mauritiana, Glycosmis pentaphylla , Halfordia kendack, Haplophyllum buxbaumii, Haplophyllum myrtifolium, Haplophyllum obtusifolium, Haplophyllum spp., Haplophyllum suaveolens, Haplophyllum thesioides, Haplophyllum vulcanicum, Helietta apiculata, Helietta longifoliata, Helietta parvifolia, Melicope bonwickii, Melicope confusa, Melicope erromangensis, Melicope lasioneura, Melicope leptococca, Melicope perspicuinervia, Melicope semecarpifolia, Melicope spp., Melicope triphylla, Metrodorea flavida, Monnieria trifolia, Oricia renieri, Oricia suaveolens, Orixa japonica Thunb. , Orixa spp., Pelea barbigera, Peltostigma guatemalense, Phebalium nudum, Platydesma campanulata, Ptelea aptera, Ptelea trifoliata , Raputia heptaphylla, Raulinoa echinata, Ruta chalepensis L. , Ruta graveolens , Ruta montana , Sarcomelicope dogniensis, Sarcomelicope glauca, Sarcomelicope simplicifolia, Sargentia gregii, Skimmia arisanensis, Skimmia laureola, Teclea amanuensis, Teclea grandifolia, Teclea ouabanguiensis, Teclea unifoliata, Teclea verdoorniana, Tinospora crispa, Tinospora malabarica , Vepris ampody, Vepris biloculares, Vepris dainelli, Vepris glomerata , Vepris heterophylla, Teclea nobilis , Vepris pilosa, Vepris punctata, Vepris suaveolens, Zanthoxylum bungeanum , Zanthoxylum pluviatile and Zanthoxylum setulosum. Kokusaginine is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.0710    2.5244    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    1.1976    0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    0.8221    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    1.7507   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.3832   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    2.2763   -0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.9129   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    2.5471   -0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    1.7476   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    0.4643   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    0.5655   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -0.4017   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -1.7197   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -2.5202    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.0160   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.9386   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -0.5098    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.4425    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -2.8318    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    2.6257    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    2.9960   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.1262    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    2.8129   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717    1.9849   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -0.4642   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367   -3.4846    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -2.7638    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -2.0629    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.9861   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -3.1777    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -3.4355   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -3.0143   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 17  2  0
 17 18  1  0
 18 19  1  0
 17 16  1  0
 16 15  2  0
 15 12  1  0
 12 13  1  0
 13 14  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  5 15  1  0
  7 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 19 30  1  0
 19 31  1  0
 19 32  1  0
 16 29  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
 10 25  1  0
  9 24  1  0
  4 23  1  0
M  END


  Mrv1533004201500052D          

 19 21  0  0  0  0            999 V2000
   -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 O   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  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
    0.0000   -1.6500    0.0000 O   0  0  0  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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  3 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(OC)=C3C=COC3=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3

> <INCHI_KEY>
JBRXRVFXQIKPEA-UHFFFAOYSA-N

> <FORMULA>
C14H13NO4

> <MOLECULAR_WEIGHT>
259.261

> <EXACT_MASS>
259.084457903

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.622964543927992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6,7-trimethoxyfuro[2,3-b]quinoline

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.184472129999999

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.266951744986011

> <JCHEM_POLAR_SURFACE_AREA>
53.72000000000001

> <JCHEM_REFRACTIVITY>
68.16260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kokusaginine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.133  -2.786   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    5   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    3   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₃NO₄

Average Mass

259.2610 Da

Monoisotopic Mass

259.08446 Da

IUPAC Name

4,6,7-trimethoxyfuro[2,3-b]quinoline

Traditional Name

kokusaginine

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(OC)=C3C=COC3=NC2=C1

InChI Identifier

InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3

InChI Key

JBRXRVFXQIKPEA-UHFFFAOYSA-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
Acronychia baeurlenii	Plant	KNApSAcK
Acronychia baueri	Plant	KNApSAcK
Acronychia laurifolia	Plant	KNApSAcK
Acronychia oligophylebia	Plant	KNApSAcK
Acronychia pedunculata	Plant	KNApSAcK
Acronychia pubescens	Plant	KNApSAcK
Acronychia spp.	Plant	KNApSAcK
Almeidea rubra	Plant	KNApSAcK
Araliopsis soyauxii	Plant	KNApSAcK
Balfourodendron riedelianum	Plant	KNApSAcK
Bauerella simpllicifolia ssp. neo-scotica	Plant	KNApSAcK
Brombya sp. nov	Plant	KNApSAcK
Choisya arizonica	Plant	KNApSAcK
Choisya mollis	Plant	KNApSAcK
Choisya ternata	Plant	KNApSAcK
Clausena dunniana	Plant	KNApSAcK
Comptonella sessilifoliola	Plant	KNApSAcK
Dutaillyea drupacea	Plant	KNApSAcK
Dutaillyea oreophila	Plant	KNApSAcK
Esenbeckia alata	Plant	KNApSAcK
Esenbeckia belizencis	Plant	KNApSAcK
Esenbeckia febrifuga	Plant	KNApSAcK
Esenbeckia grandiflora	Plant	KNApSAcK
Esenbeckia grandiflora ssp. Brevipetiolata	Plant	KNApSAcK
Esenbeckia hieronimi	Plant	KNApSAcK
Esenbeckia leiocarpa	Plant	KNApSAcK
Esenbeckia litoralis	Plant	KNApSAcK
Esenbeckia pentaphylla	Plant	KNApSAcK
Esenbeckia pilocarpoides	Plant	KNApSAcK
Euodia alata	Plant	KNApSAcK
Euodia belahe	Plant	KNApSAcK
Euodia euneura	Plant	KNApSAcK
Euodia lepta	Plant	KNApSAcK
Euodia litoralis	Plant	KNApSAcK
Euodia macrocarpa	Plant	KNApSAcK
Euodia pachyphylla	Plant	KNApSAcK
Euodia pilulifera	Plant	KNApSAcK
Euodia roxburghiana	Plant	KNApSAcK
Euodia spp.	Plant	KNApSAcK
Euodia xanthoxyloides	Plant	KNApSAcK
Flindersia collina	Plant	KNApSAcK
Flindersia maculosa	Plant	KNApSAcK
Flindersia pubescens	Plant	KNApSAcK
Flindersia schottiana	Plant	KNApSAcK
Glycosmis bilocularis	Plant	KNApSAcK
Glycosmis cyanocarpa	Plant	KNApSAcK
Glycosmis mauritiana	Plant	KNApSAcK
Glycosmis pentaphylla	Plant	KNApSAcK
Halfordia kendack	Plant	KNApSAcK
Haplophyllum buxbaumii	Plant	KNApSAcK
Haplophyllum myrtifolium	Plant	KNApSAcK
Haplophyllum obtusifolium	LOTUS Database	35616633
Haplophyllum spp.	Plant	KNApSAcK
Haplophyllum suaveolens	Plant	KNApSAcK
Haplophyllum thesioides	Plant	KNApSAcK
Haplophyllum vulcanicum	Plant	KNApSAcK
Helietta apiculata	LOTUS Database	35616633
Helietta longifoliata	Plant	KNApSAcK
Helietta parvifolia	Plant	KNApSAcK
Melicope bonwickii	Plant	KNApSAcK
Melicope confusa	Plant	KNApSAcK
Melicope erromangensis	Plant	KNApSAcK
Melicope lasioneura	Plant	KNApSAcK
Melicope leptococca	Plant	KNApSAcK
Melicope perspicuinervia	Plant	KNApSAcK
Melicope semecarpifolia	Plant	KNApSAcK
Melicope spp.	Plant	KNApSAcK
Melicope triphylla	LOTUS Database	35616633
Metrodorea flavida	Plant	KNApSAcK
Monnieria trifolia	Plant	KNApSAcK
Oricia renieri	Plant	KNApSAcK
Oricia suaveolens	Plant	KNApSAcK
Orixa japonica	Plant	KNApSAcK
Orixa spp.	Plant	KNApSAcK
Pelea barbigera	Plant	KNApSAcK
Peltostigma guatemalense	LOTUS Database	35616633
Phebalium nudum	Plant	KNApSAcK
Platydesma campanulata	-	KNApSAcK
Ptelea aptera	Plant	KNApSAcK
Ptelea trifoliata	Plant	KNApSAcK
Raputia heptaphylla	Plant	KNApSAcK
Raulinoa echinata	Plant	KNApSAcK
Ruta chalepensis	Plant	KNApSAcK
Ruta graveolens	Plant	KNApSAcK
Ruta montana	Plant	KNApSAcK
Sarcomelicope dogniensis	Plant	KNApSAcK
Sarcomelicope glauca	Plant	KNApSAcK
Sarcomelicope simplicifolia	LOTUS Database	35616633
Sargentia gregii	Plant	KNApSAcK
Skimmia arisanensis	Plant	KNApSAcK
Skimmia laureola	Plant	KNApSAcK
Teclea amanuensis	Plant	KNApSAcK
Teclea grandifolia	Plant	KNApSAcK
Teclea ouabanguiensis	Plant	KNApSAcK
Teclea unifoliata	Plant	KNApSAcK
Teclea verdoorniana	Plant	KNApSAcK
Tinospora crispa	LOTUS Database	35616633
Tinospora malabarica	Plant	KNApSAcK
Vepris ampody	Plant	KNApSAcK
Vepris biloculares	Plant	KNApSAcK
Vepris dainelli	Plant	KNApSAcK
Vepris glomerata	Plant	KNApSAcK
Vepris heterophylla	Plant	KNApSAcK
Vepris nobilis	Plant	KNApSAcK
Vepris pilosa	Plant	KNApSAcK
Vepris punctata	Plant	KNApSAcK
Vepris suaveolens	LOTUS Database	35616633
Zanthoxylum bungeanum	Plant	KNApSAcK
Zanthoxylum pluviatile	Plant	KNApSAcK
Zanthoxylum setulosum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Furanoquinolines

Direct Parent

Furanoquinolines

Alternative Parents

Substituents

Furanoquinoline
Furopyridine
Anisole
Alkyl aryl ether
Pyridine
Benzenoid
Furan
Heteroaromatic compound
Oxacycle
Azacycle
Ether
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:6142 )
oxacycle (CHEBI:6142 )
organonitrogen heterocyclic compound (CHEBI:6142 )
Quinoline alkaloids (C10701 )

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	3.08	ALOGPS
logP	2.18	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	3.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.16 m³·mol⁻¹	ChemAxon
Polarizability	26.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00002177

Chemspider ID

Not Available

KEGG Compound ID

C10701

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kokusaginine (NP0051235)

MOL for NP0051235 (Kokusaginine)

3D MOL for NP0051235 (Kokusaginine)

3D SDF for NP0051235 (Kokusaginine)

3D-SDF for NP0051235 (Kokusaginine)

PDB for NP0051235 (Kokusaginine)

3D PDB for NP0051235 (Kokusaginine)

SMILES for NP0051235 (Kokusaginine)

INCHI for NP0051235 (Kokusaginine)

Structure for NP0051235 (Kokusaginine)

3D Structure for NP0051235 (Kokusaginine)