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Showing NP-Card for 4,8-Dimethoxyfuro[2,3-b]quinoline (NP0051218)

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Record Information
Version2.0
Created at2022-04-27 22:36:59 UTC
Updated at2022-04-27 22:37:00 UTC
NP-MRD IDNP0051218
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,8-Dimethoxyfuro[2,3-b]quinoline
DescriptionGamma-Fagarine, also known as fagarine or haplopine, belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. Gamma-Fagarine is a moderately basic compound (based on its pKa). Outside of the human body, gamma-Fagarine has been detected, but not quantified in, fruits. 4,8-Dimethoxyfuro[2,3-b]quinoline is found in Acronychia laurifolia , Acronychia pedunculata, Aegle marmelos , Amyris texana, Asterolasia drummondii, Boronia bowmanii, Casimiroa edulis , Chloroxylon swietenia , Clausena vestita, Dictamnus albus , Dictamnus angustifolius, Dictamnus caucasicus, Dictamnus dasycarpus , Drummondita calida, Drummondita hasselli, Drummondita hassellii, Eriostemon coccineus, Ertela trifolia L. Kuntze, Erythrochiton brasiliensis, Esenbeckia alata, Esenbeckia febrifuga, Esenbeckia grandiflora, Esenbeckia grandiflora ssp. Brevipetiolata, Esenbeckia hieronimi, Esenbeckia pentaphylla, Tetradium glabrifolium, Euodia lunu-ankenda, Fagara coco , Flindersia fournieri, Flindersia spp., Geijera balansae, Geijera salicifolia, Glycosmis arborea, Glycosmis citrifolia, Glycosmis pentaphylla , Glycosmis trichanthera, Haplophyllum bucharicum, Haplophyllum buxbaumii, Haplophyllum dahuricum, Haplophyllum dauricum, Haplophyllum dubium, Haplophyllum duricum, Haplophyllum glabrinum, Haplophyllum griffithianum, Haplophyllum kowalenskyi, Haplophyllum leptomerum, Haplophyllum myrtifolium, Haplophyllum mytrifolium, Haplophyllum obtusifolium, Haplophyllum pedicellatum, Haplophyllum robustum, Haplophyllum schelkovnikovii, Haplophyllum spp., Haplophyllum suaveolens, Haplophyllum tenue, Haplophyllum thesioides, Haplophyllum tuberculatum, Haplophyllum tuberculatum (Forssk.) Al Juss. , Haplophyllum villosum, Haplophyllum vulcanicum, Helietta apiculata, Helietta logifoliata, Hortia arborea, Hortia colombiana, Metrodorea flavida, Monnieria triolia, Myrtopsis myrtoidea, Myrtopsis novae-caledoniae, Myrtopsis sellingii, Orixa japonica , Peltostigma guatemalense, Phebalium nudum, Phellodendron amurense , Phelodendron amurense, Philotheca deserti var. deserti, Pitavia punctata, Ravenia spectabilis, Ruta callus cultures, Ruta chalepensis , Ruta corsica, Ruta graveolens , Skimmia reevesiana, Spiranthera odorantissima, Thamnosma montana, Ticorea longiflora, Toddalia aculeata , Toddalia aculeate var. gracilus, Toddalia asiatica , Vepris stolzii, Zanthoxylum ailanthoides, Zanthoxylum alatum , Zanthoxylum avicennae, Zanthoxylum budrunga , Zanthoxylum coco, Zanthoxylum cuspidatum, Zanthoxylum dimorphophyllum, Zanthoxylum dissitum, Zanthoxylum integrifoliolum, Zanthoxylum mayu, Zanthoxylum monophyllum , Zanthoxylum nitidum , Zanthoxylum oxyphyllum , Zanthoxylum piperitum , Zanthoxylum pistaciiflorum, Zanthoxylum planispinum, Zanthoxylum rubescens, Zanthoxylum schinifolium , Zanthoxylum simulans, Zanthoxylum spp., Zanthoxylum tsihanimposa, Zanthoxylum wutaiense and Zanthoxylum zanthoxyloides . This could make gamma-fagarine a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051218 (4,8-Dimethoxyfuro[2,3-b]quinoline)


  Mrv0541 05061305042D          

 17 19  0  0  0  0            999 V2000
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
Download

3D MOL for NP0051218 (4,8-Dimethoxyfuro[2,3-b]quinoline)

     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.2157   -1.4421   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -0.9556    0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.0827    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    1.2687    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    2.0932    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    3.4023    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    3.3714    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    2.1446    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    1.6851    0.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    0.3666    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -0.1439    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    0.7137    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.1991    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.4906    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -2.3713    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.8821    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -0.5333    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -2.5319   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -1.1469   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401   -0.9657   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.7406    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    4.3060    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355    1.0487    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -0.5766   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -0.2686    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -1.9472    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -3.4394    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -2.5623    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
 10 11  1  0
  4  8  1  0
  3 17  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
  6 22  1  0
  5 21  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END
Download

3D SDF for NP0051218 (4,8-Dimethoxyfuro[2,3-b]quinoline)


  Mrv0541 05061305042D          

 17 19  0  0  0  0            999 V2000
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC2=C1N=C1OC=CC1=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3

> <INCHI_KEY>
KFBCTNNQFGONHB-UHFFFAOYSA-N

> <FORMULA>
C13H11NO3

> <MOLECULAR_WEIGHT>
229.2313

> <EXACT_MASS>
229.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.42403527388898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethoxyfuro[2,3-b]quinoline

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.3421433956666666

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.5646428368630954

> <JCHEM_POLAR_SURFACE_AREA>
44.49

> <JCHEM_REFRACTIVITY>
61.69940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fagarine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0051218 (4,8-Dimethoxyfuro[2,3-b]quinoline)

Download
PDB for NP0051218 (4,8-Dimethoxyfuro[2,3-b]quinoline)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3   10                                                       
CONECT    6    7    9                                                       
CONECT    7    6   17                                                       
CONECT    8    4   11   12                                                  
CONECT    9    6   12   13                                                  
CONECT   10    5   11   15                                                  
CONECT   11    8   10   14                                                  
CONECT   12    8    9   16                                                  
CONECT   13    9   14   17                                                  
CONECT   14   11   13                                                       
CONECT   15    1   10                                                       
CONECT   16    2   12                                                       
CONECT   17    7   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

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3D PDB for NP0051218 (4,8-Dimethoxyfuro[2,3-b]quinoline)
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SMILES for NP0051218 (4,8-Dimethoxyfuro[2,3-b]quinoline)
COC1=CC=CC2=C1N=C1OC=CC1=C2OC
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INCHI for NP0051218 (4,8-Dimethoxyfuro[2,3-b]quinoline)
InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
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View in JSmol
Synonyms
ValueSource
FagarineKegg
g-FagarineGenerator
Γ-fagarineGenerator
4,8-Dimethoxy-furo(2,3-b)quinolineHMDB
4,8-Dimethoxy-furo[2,3-b]quinolineHMDB
4,8-Dimethoxyfuro[2,3-b]quinolineHMDB
8-MethoxydictamineHMDB
8-MethoxydictamnineHMDB
HaplopineHMDB
Chemical FormulaC13H11NO3
Average Mass229.2313 Da
Monoisotopic Mass229.07389 Da
IUPAC Name4,8-dimethoxyfuro[2,3-b]quinoline
Traditional Namefagarine
CAS Registry NumberNot Available
SMILES
COC1=CC=CC2=C1N=C1OC=CC1=C2OC
InChI Identifier
InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
InChI KeyKFBCTNNQFGONHB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acronychia laurifoliaPlant
Acronychia pedunculataLOTUS Database
Aegle marmelosPlant
Amyris texanaPlant
Asterolasia drummondiiPlant
Boronia bowmaniiPlant
Casimiroa edulisPlant
Chloroxylon swieteniaPlant
Clausena vestitaLOTUS Database
Dictamnus albusPlant
Dictamnus angustifoliusPlant
Dictamnus caucasicusPlant
Dictamnus dasycarpusPlant
Drummondita calidaPlant
Drummondita hasselliPlant
Drummondita hasselliiLOTUS Database
Eriostemon coccineusPlant
Ertela trifolia L. KuntzePlant
Erythrochiton brasiliensis-
Esenbeckia alataPlant
Esenbeckia febrifugaPlant
Esenbeckia grandifloraLOTUS Database
Esenbeckia grandiflora ssp. BrevipetiolataPlant
Esenbeckia hieronimiPlant
Esenbeckia pentaphyllaPlant
Euodia fargesiiPlant
Euodia lunu-ankendaPlant
Fagara cocoPlant
Flindersia fournieriPlant
Flindersia spp.Plant
Geijera balansaePlant
Geijera salicifoliaPlant
Glycosmis arboreaPlant
Glycosmis citrifoliaPlant
Glycosmis pentaphyllaPlant
Glycosmis trichantheraPlant
Haplophyllum bucharicumPlant
Haplophyllum buxbaumiiPlant
Haplophyllum dahuricumPlant
Haplophyllum dauricumLOTUS Database
Haplophyllum dubiumPlant
Haplophyllum duricumPlant
Haplophyllum glabrinumPlant
Haplophyllum griffithianumLOTUS Database
Haplophyllum kowalenskyiPlant
Haplophyllum leptomerumPlant
Haplophyllum myrtifoliumLOTUS Database
Haplophyllum mytrifoliumPlant
Haplophyllum obtusifoliumPlant
Haplophyllum pedicellatumPlant
Haplophyllum robustumPlant
Haplophyllum schelkovnikoviiPlant
Haplophyllum spp.Plant
Haplophyllum suaveolensPlant
Haplophyllum tenuePlant
Haplophyllum thesioidesLOTUS Database
Haplophyllum tuberculatumLOTUS Database
Haplophyllum tuberculatum (Forssk.) Al Juss.Plant
Haplophyllum villosumPlant
Haplophyllum vulcanicumPlant
Helietta apiculataLOTUS Database
Helietta logifoliataPlant
Hortia arboreaPlant
Hortia colombianaPlant
Metrodorea flavidaPlant
Monnieria trioliaPlant
Myrtopsis myrtoideaPlant
Myrtopsis novae-caledoniaePlant
Myrtopsis sellingiiPlant
Orixa japonicaPlant
Peltostigma guatemalenseLOTUS Database
Phebalium nudumPlant
Phellodendron amurensePlant
Phelodendron amurense-
Philotheca deserti var. desertiPlant
Pitavia punctata-
Ravenia spectabilisPlant
Ruta callus culturesPlant
Ruta chalepensisPlant
Ruta corsicaPlant
Ruta graveolensPlant
Skimmia reevesianaLOTUS Database
Spiranthera odorantissima-
Thamnosma montanaPlant
Ticorea longiflora-
Toddalia aculeataPlant
Toddalia aculeate var. gracilusPlant
Toddalia asiaticaPlant
Vepris stolziiPlant
Zanthoxylum ailanthoidesPlant
Zanthoxylum alatumPlant
Zanthoxylum avicennaeLOTUS Database
Zanthoxylum budrungaPlant
Zanthoxylum cocoPlant
Zanthoxylum cuspidatumPlant
Zanthoxylum dimorphophyllumPlant
Zanthoxylum dissitumPlant
Zanthoxylum integrifoliolumPlant
Zanthoxylum mayuPlant
Zanthoxylum monophyllumPlant
Zanthoxylum nitidumPlant
Zanthoxylum oxyphyllumPlant
Zanthoxylum piperitumPlant
Zanthoxylum pistaciiflorumPlant
Zanthoxylum planispinumPlant
Zanthoxylum rubescensPlant
Zanthoxylum schinifoliumPlant
Zanthoxylum simulansPlant
Zanthoxylum spp.Plant
Zanthoxylum tsihanimposaPlant
Zanthoxylum wutaiensePlant
Zanthoxylum zanthoxyloidesPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassFuranoquinolines  
Direct ParentFuranoquinolines  
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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.09ALOGPS
logP2.34ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)1.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.49 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.7 m³·mol⁻¹ChemAxon
Polarizability23.42 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030195  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002013  
KNApSAcK IDC00002159  
Chemspider ID97059  
KEGG Compound IDC10676  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound107936  
PDB IDNot Available
ChEBI ID521306  
Good Scents IDNot Available
References
General ReferencesNot Available