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

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 Online Resources

No spectra information available

Food Sources

NameGroup
Roman camomileHerbs and Spices PublicationsShow

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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