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 Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| GC-MS | GC-MS | Not Available | Not Available | Not Available | View Spectrum | |
| GC-MS | GC-MS | Not Available | Not Available | Not Available | View Spectrum | |
| GC-MS | GC-EI-TOF | instrument=Leco Pegasus IV | 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, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC2=C(C=C1O[Si](C)(C)C)OC(=O)C=C2) | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | 40V | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | 10V | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | 20V | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | 30V | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 40V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 10V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 10V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 20V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 30V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-qTof | From GNPS Library | Positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=UPLC Q-Tof Premier, Waters | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | 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
| 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 in Metabolism
No data on inter-individual variations available