Scoparone
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
Structure for Scoparone
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 Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | instrument=HITACHI M-52 | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI RMU-6E | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI M-52 | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI RMU-6E | positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| LC-MS/MS | Not Available | instrument=Maxis II HD Q-TOF Bruker | positive | V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 6V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 6V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 6V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 6V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 30V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 20V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 40V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 40V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 20V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 6V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 50V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View 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