Scopoletin 7-glucoside
precursor
Showing entry for Scopoletin 7-glucoside
Identification
- PhytoHub ID
- PHUB002665
- Name
- Scopoletin 7-glucoside
- Systematic Name
- 3-(1,1-Dimethylallyl)scopoletin 7-glucoside
- Synonyms
- Not Available
- CAS Number
- 208333-72-6
- Average Mass
- 422.43
- Monoisotopic Mass
- 422.157682417
- Chemical Formula
- C21H26O9
- IUPAC Name
- 6-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
- InChI Key
- USJIZVPRNYRDEY-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3
- SMILES
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(=O)C(=CC2=C1)C(C)(C)C=C
- Structure
Structure for Scopoletin 7-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.37e+00 g/l
- LogS (ALOGPS)
- -2.49
- LogP (ALOGPS)
- 0.90
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 6
- Polar Surface Area
- 134.91000000000003
- Refractivity
- 104.76400000000001
- Polarizability
- 42.937485833110756
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810923549436046
- pKa (strongest acidic)
- 12.200013122172626
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
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