Scopoletin
precursor
Showing entry for Scopoletin
Identification
- PhytoHub ID
- PHUB000246
- Name
- Scopoletin
- Systematic Name
- Not Available
- Synonyms
- 6-Methoxyumbelliferone
- 6-O-Methylesculetin
- 7-Hydroxy-5-methoxycoumarin
- Chrysatropic acid
- Gelseminic acid
- CAS Number
- Not Available
- Average Mass
- 192.17
- Monoisotopic Mass
- 192.042258738
- Chemical Formula
- C10H8O4
- IUPAC Name
- 7-hydroxy-6-methoxy-2H-chromen-2-one
- InChI Key
- RODXRVNMMDRFIK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
- SMILES
COC1=C(O)C=C2OC(=O)C=CC2=C1
- Structure
Structure for Scopoletin
Calculated Properties
- Solubility (ALOGPS)
- 2.35e+00 g/l
- LogS (ALOGPS)
- -1.91
- LogP (ALOGPS)
- 1.65
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 55.76
- Refractivity
- 49.9927
- Polarizability
- 18.30652103593662
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.882342454181455
- pKa (strongest acidic)
- 8.263751612912468
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 17488
- PubChem
- 5280460
- Chemistry Dashboard
- DTXSID0075368
- KNApSAcK
- C00002499
- MetaboLights
- MTBLC17488
- Phenol-Explorer
- 638
- FooDB (Compounds)
- FDB012705
- PeakForestCompound
- 000219
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
- Hydroxycoumarins
- Direct Parent Name
- 7-hydroxycoumarins
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["a small molecule", "coumarins", "hydroxycoumarin"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "7-hydroxycoumarin", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML00349 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00359 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00378 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00384 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00390 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML82150 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML82151 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| PB002203 | MassBank | LC-ESI-QQ Spectrum - 20 eV, unspecified | View Spectra |
| PB002204 | MassBank | LC-ESI-QQ Spectrum - 25 eV, unspecified | View Spectra |
| PR100472 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100935 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS124801 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS124802 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS124803 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS124807 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS124808 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Roman camomile | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available