precursor

Showing entry for Scoparone

Identification

PhytoHub ID
PHUB000245
Name
Scoparone
Systematic Name
Not Available
Synonyms
  • Dimethoxycoumarin
  • Dimethylesculetin
CAS Number
Not Available
Average Mass
206.197
Monoisotopic Mass
206.057908802
Chemical Formula
C11H10O4
IUPAC Name
6,7-dimethoxy-2H-chromen-2-one
InChI Key
GUAFOGOEJLSQBT-UHFFFAOYSA-N
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
SMILES
COC1=C(OC)C=C2C=CC(=O)OC2=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.06e-01 g/l
LogS (ALOGPS)
-2.71
LogP (ALOGPS)
1.80
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
44.760000000000005
Refractivity
54.475000000000016
Polarizability
20.378001083474274
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.592532948517137
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["coumarins"]
Substituent Names
["1-benzopyran", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP002070MassBankEI-B Spectrum - -, [M]+*View Spectra
JP003532MassBankEI-B Spectrum - -, [M]+*View Spectra
TY000087MassBankLC-ESI-ITTOF Spectrum - -, [M+H]+View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0bvu-6930000000-ced173387f20779483122017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7980000000-bac19c33733285c01d2e2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0bvu-6930000000-ced173387f20779483122018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7980000000-bac19c33733285c01d2e2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-1910000000-49576d749f9a27e746392017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-1920000000-9bd0d132645d4ed6bc1c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0a4i-0490000000-6ba38bf256267dc795742021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0k96-0900000000-aa6111d1cffc77ac9e902021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0a4i-0490000000-eeed81a14383625d7bf32021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0f6x-0900000000-dfc6fbc2696bac03caa32021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0490000000-b740c17de432f1e6a2362021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0f6x-0900000000-acf2d8ef9a78b346ec0a2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0390000000-fe20d160d812860d12df2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0pbc-0920000000-283a15c7999af7cccb152021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-a354b13b55c501391e592021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0900000000-bb1cabccc184b742df3f2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-6ff0954c5cfe492865802021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0490000000-89ad655054326a39f1012021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-4900000000-ae0decb43930d6b0fbfd2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0pbc-0930000000-7618d733b5a16befcbf42021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0a4i-0490000000-25b3b6e4b37d1caede532021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-80d2cec4f0f08e37a84d2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0490000000-ff9f81eadfea79cd2bc22021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0a4i-3900000000-3f388422d31ee01c11c82021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-3ea9dfc965f95368cbc72016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0190000000-da5c9b027559bd7e97862016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvi-1910000000-dbe9795947b065d85bc12016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-5054bd554f5a32a279742016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0490000000-5077dddb7176cefd49da2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5a-3900000000-34600055b290259d617d2016-08-03View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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