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Showing NP-Card for Scoparone (NP0044135)

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Record Information
Version1.0
Created at2021-11-12 23:52:04 UTC
Updated at2021-11-26 17:45:49 UTC
NP-MRD IDNP0044135
Secondary Accession NumbersNone
Natural Product Identification
Common NameScoparone
DescriptionScoparone belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Scoparone is a natural organic compound with the molecular formula C11H10O4. Scoparone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Scoparone is found, on average, in the highest concentration within sweet oranges and tarragons. Scoparone has also been detected, but not quantified in, several different foods, such as limes, citrus, wild celeries, mandarin orange (clementine, tangerine), and fennels. Scoparone is found in Abutilon indicum , Achillea biserrata, Achillea ptarmicifolia, Achyrocline satureioides, Aegle marmelos , Aeglopsis chevalieri, Afraegle paniculata, Agathosma lanceolata, Aleurites moluccanus, Allamanda schottii, Anisotome pilifera, Aralia bipinnata, Aralia chinensis, Aralia fargesii, Artemisia adamsii, Artemisia annua , Artemisia campestris, Artemisia capillaris , Artemisia carvifolia, Artemisia laciniata, Artemisia nova, Artemisia reptans, Artemisia scoparia , Artemisia tridentata, Artemisia vestita, Boronella koniambiensis, Bupleurum fruticescens, Bupleurum fruticosum, Bupleurum salicifolium, Calea ternifolia, Casimiroa edulis, Cedrelopsis grevei, Cedrelopsis grevei Baill, Centaurea collina, Citrus aurantium, Citrus jambhiri, Citrus kinokuni, Citrus medica, Citrus paradisi, Citrus sinensis, Citrus sinensis cv.Valencia , Citrus sulcata, Citrus trifoliata, Citrus unshiu, Coriandrum sativum, Dendrobium aurantiacum var.denneanum, Dendrobium capillipes, Dendrobium catenatum, Dendrobium densiflorum, Dendrobium thyrsiflorum, Deverra tortuosa, Dictamnus albus, Dictamnus angustifolius, Duranta erecta, Duranta repens, Echinosophora koreensis, Eleutherococcus sessiliflorus, Philotheca myoporoides, Erythroxylum barbatum, Libanothamnus spectabilis, Euphorbia hirta, Euphorbia iberica, Fagara macrophylla , Ferula badhysi, Ferula linkii, Ferula oopoda , Forsythia suspensa , Fraxinus ornus, Garcinia multiflora , Gentiana kuroo, Gentiana kurroo , Gomortega keule, Tanacetum ferulaceum, Gonospermum fruticosum, Gonospermum gomerae, Haplophyllum ramosissimum, Haplophyllum thesioides, Hibiscus taiwanensis, Hortia longifolia, Jatropha curcas, Khaya ivorensis , Khaya senegalensis, Khaya senegalensis L. , Liriodendron tulipifera , Lugoa revoluta, Magnolia coco, Magnolia grandiflora, Magnolia salicifolia, Melia azedarach, Melicope borbonica, Menyanthes trifoliata, Metalasia capitata, Microtropis japonica, Oldenlandia corymbosa, Olea capensis, Pericome caudata, Phebalium squamulosum, Phellodendron amurense , Phellodendron japonicum MAXIM, Pittosporum illicioides, Platymiscium yucatanum, Pterocaulon sphacelatum, Pueraria lobata , Pulicaria arabica, Catunaregam spinosa, Ranunculus laetus, Ranunculus sieboldii, Rubia wallichiana, Rubia wallichiana DECNE , Ruta angustifolia, Sarcandra glabra, Saussurea eopygmaea, Sida galheirensis, Skimmia laureola, Solanum dasyphyllum, Suaeda nudiflora, Tagetes lucida, Vahlia capensis, Aldama robusta, Zanthoxylum acanthopodium , Zanthoxylum ailanthoides, Zanthoxylum avicennae, Zanthoxylum beecheyanum, Zanthoxylum integrifoliolum, Zanthoxylum leprieurii, Zanthoxylum nitidum , Zanthoxylum schinifolium , Zanthoxylum simulans and Zanthoxylum zanthoxyloides. It was first documented in 2019 (PMID: 30634079). This could make scoparone a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044135 (Scoparone)


  Mrv1652311132100522D          

 15 16  0  0  0  0            999 V2000
    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 O   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 C   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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    2.1434   -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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
Download

3D MOL for NP0044135 (Scoparone)

     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.3118    2.6907    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.2776    0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    0.6179    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    1.3088   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    0.6085   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    1.2910   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    0.5879   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.7890   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -1.4592   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -1.4140   -0.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.7714   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -1.4513   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -0.7673    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -1.4661    0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -2.8549    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    3.0168    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    2.9677    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    3.0635   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    2.3855   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.3824   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.1228   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -2.5299   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -3.1433    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -3.4010    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -3.2738   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13  3  2  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
 11  5  1  0
 12 22  1  0
 15 23  1  0
 15 24  1  0
 15 25  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
M  END
Download

3D SDF for NP0044135 (Scoparone)


  Mrv1652311132100522D          

 15 16  0  0  0  0            999 V2000
    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 O   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 C   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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    2.1434   -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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=CC(=O)O2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3

> <INCHI_KEY>
GUAFOGOEJLSQBT-UHFFFAOYSA-N

> <FORMULA>
C11H10O4

> <MOLECULAR_WEIGHT>
206.197

> <EXACT_MASS>
206.057908802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.378001083474274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4680170839999995

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592532948517137

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
54.475000000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scoparone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0044135 (Scoparone)

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PDB for NP0044135 (Scoparone)
HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336  -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  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    2                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0044135 (Scoparone)
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SMILES for NP0044135 (Scoparone)
COC1=CC2=C(C=CC(=O)O2)C=C1OC
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INCHI for NP0044135 (Scoparone)
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
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View in JSmol
Synonyms
ValueSource
6,7-DimethoxycoumarinKegg
6,7-Dimethoxy-2-benzopyroneHMDB
6,7-Dimethoxy-2H-1-benzopyran-2-oneHMDB
6,7-Dimethoxy-2H-chromen-2-oneHMDB
6,7-Dimethoxy-benzopyran-2-oneHMDB
6,7-Dimethoxy-coumarinHMDB, MeSH
6,7-Dimethoxybenzopyran-2-oneHMDB
6,7-DimethylesculetinHMDB, MeSH
Aesculetin dimethyl etherHMDB
Benzopyran-2-one, 6,7-dimethoxy- (9ci)HMDB
Dimethyl esculetinHMDB
DimethylaesculetinHMDB
EscoparoneHMDB
Esculetin 6,7-dimethyl etherHMDB
Esculetin dimethyl etherHMDB
O,O-DimethylesculetinHMDB
O-MethylisoscopoletinHMDB
O-MethylscopoletinHMDB
Scoparin?HMDB
ScoparonHMDB
Scopoletin methyl etherHMDB
Chemical FormulaC11H10O4
Average Mass206.1970 Da
Monoisotopic Mass206.05791 Da
IUPAC Name6,7-dimethoxy-2H-chromen-2-one
Traditional Namescoparone
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=CC(=O)O2)C=C1OC
InChI Identifier
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
InChI KeyGUAFOGOEJLSQBT-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abutilon indicumPlant
Achillea biserrataLOTUS Database
Achillea ptarmicifoliaLOTUS Database
Achyrocline satureioidesLOTUS Database
Aegle marmelosPlant
Aeglopsis chevalieriLOTUS Database
Afraegle paniculataLOTUS Database
Agathosma lanceolataLOTUS Database
Aleurites moluccanusLOTUS Database
Allamanda neriifoliaLOTUS Database
Anisotome piliferaLOTUS Database
Apium graveolensFooDB
Aralia bipinnataLOTUS Database
Aralia chinensisPlant
Aralia fargesiiPlant
Artemisia adamsiiLOTUS Database
Artemisia annuaPlant
Artemisia campestrisLOTUS Database
Artemisia capillarisPlant
Artemisia carvifoliaLOTUS Database
Artemisia dracunculusFooDB
Artemisia laciniataLOTUS Database
Artemisia novaLOTUS Database
Artemisia reptansLOTUS Database
Artemisia scopariaPlant
Artemisia tridentataLOTUS Database
Artemisia vestitaLOTUS Database
Boronella koniambiensisPlant
Bupleurum fruticescensPlant
Bupleurum fruticosumLOTUS Database
Bupleurum salicifoliumLOTUS Database
Calea ternifoliaLOTUS Database
Casimiroa edulisLOTUS Database
Cedrelopsis greveiPlant
Cedrelopsis grevei BaillPlant
Centaurea collinaLOTUS Database
Citrus aurantiifoliaFooDB
Citrus aurantiumLOTUS Database
Citrus jambhiriLOTUS Database
Citrus kinokuniLOTUS Database
Citrus limonFooDB
Citrus medicaLOTUS Database
Citrus paradisiLOTUS Database
Citrus reticulataFooDB
Citrus sinensisLOTUS Database
Citrus sinensis cv.ValenciaPlant
Citrus sulcataLOTUS Database
Citrus trifoliataLOTUS Database
Citrus unshiuLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Coriandrum sativumLOTUS Database
Dendrobium aurantiacum var.denneanumPlant
Dendrobium capillipesPlant
Dendrobium catenatumLOTUS Database
Dendrobium densiflorumPlant
Dendrobium thyrsiflorumPlant
Deverra tortuosaLOTUS Database
Dictamnus albusLOTUS Database
Dictamnus angustifoliusPlant
Duranta erectaLOTUS Database
Duranta repensPlant
Echinosophora koreensisPlant
Eleutherococcus sessiliflorusLOTUS Database
Eriostemon myoporoidesLOTUS Database
Erythroxylum barbatumLOTUS Database
Espeletia spectabilisLOTUS Database
Euphorbia hirtaLOTUS Database
Euphorbia ibericaLOTUS Database
Fagara macrophyllaPlant
Ferula badhysiLOTUS Database
Ferula linkiiLOTUS Database
Ferula oopodaPlant
Foeniculum vulgareFooDB
Forsythia suspensaPlant
Fraxinus ornusLOTUS Database
Garcinia multifloraPlant
Gentiana kurooPlant
Gentiana kurrooPlant
Gomortega keuleLOTUS Database
Gonospermum ferulaceumLOTUS Database
Gonospermum fruticosumPlant
Gonospermum gomeraePlant
Haplophyllum ramosissimumLOTUS Database
Haplophyllum thesioidesLOTUS Database
Hibiscus taiwanensisPlant
Hortia longifoliaLOTUS Database
Jatropha curcasLOTUS Database
Khaya ivorensisPlant
Khaya senegalensisLOTUS Database
Khaya senegalensis L.Plant
Liriodendron tulipiferaPlant
Lugoa revolutaLOTUS Database
Magnolia cocoLOTUS Database
Magnolia grandifloraLOTUS Database
Magnolia salicifoliaLOTUS Database
Melia azedarachLOTUS Database
Melicope borbonicaLOTUS Database
Menyanthes trifoliataLOTUS Database
Metalasia capitataLOTUS Database
Microtropis japonicaPlant
Oldenlandia corymbosaLOTUS Database
Olea capensisLOTUS Database
Pericome caudataLOTUS Database
Phebalium squamulosumLOTUS Database
Phellodendron amurensePlant
Phellodendron japonicum MAXIMPlant
Pimpinella anisumFooDB
Pittosporum illicioidesLOTUS Database
Platymiscium yucatanumLOTUS Database
Pterocaulon sphacelatumLOTUS Database
Pueraria lobataPlant
Pulicaria arabicaLOTUS Database
Randia dumetorumLOTUS Database
Ranunculus laetusLOTUS Database
Ranunculus sieboldiiLOTUS Database
Rubia wallichianaLOTUS Database
Rubia wallichiana DECNEPlant
Ruta angustifoliaLOTUS Database
Sarcandra glabraLOTUS Database
Saussurea eopygmaeaLOTUS Database
Sida galheirensisPlant
Skimmia laureolaLOTUS Database
Solanum dasyphyllumLOTUS Database
Suaeda nudifloraLOTUS Database
Tagetes lucidaLOTUS Database
Vahlia capensisLOTUS Database
Viguiera robustaLOTUS Database
Zanthoxylum acanthopodiumPlant
Zanthoxylum ailanthoidesPlant
Zanthoxylum avicennaeLOTUS Database
Zanthoxylum beecheyanumLOTUS Database
Zanthoxylum integrifoliolumPlant
Zanthoxylum leprieuriiLOTUS Database
Zanthoxylum nitidumPlant
Zanthoxylum schinifoliumPlant
Zanthoxylum simulansPlant
Zanthoxylum zanthoxyloidesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassNot Available
Direct ParentCoumarins and derivatives  
Alternative Parents
Substituents
  • Coumarin
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Lactone
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP1.8ALOGPS
logP1.47ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.48 m³·mol⁻¹ChemAxon
Polarizability20.38 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030818  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002774  
KNApSAcK IDC00002498  
Chemspider IDNot Available
KEGG Compound IDC09311  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkScoparone  
METLIN IDNot Available
PubChem Compound8417  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nawrot J, Budzianowski J, Nowak G: Phytochemical profiles of the leaves of Stizolophus balsamita and Psephellus sibiricus and their chemotaxonomic implications. Phytochemistry. 2019 Mar;159:172-178. doi: 10.1016/j.phytochem.2018.12.022. Epub  2019 Jan 9. [PubMed:30634079  ]