precursor

Showing entry for Trilobatin

Identification

PhytoHub ID
PHUB001741
Name
Trilobatin
Systematic Name
Not Available
Synonyms
  • p-Phloridzin
  • p-Phlorizin
  • phloretin 4'-glucoside
CAS Number
4192-90-9
Average Mass
422.386
Monoisotopic Mass
422.121296908
Chemical Formula
C20H22O10
IUPAC Name
1-(2,6-dihydroxy-4-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one
InChI Key
HNSCHTXMUKISFH-UHZRXMQZSA-N
InChI Identifier
InChI=1S/C20H22O10/c21-10-4-1-9(2-5-10)3-6-12(22)15-13(23)7-11(8-14(15)24)29-20-18(27)16(25)17(26)19(28)30-20/h1-2,4-5,7-8,16-21,23-28H,3,6H2/t16-,17-,18+,19-,20+/m0/s1
SMILES
O[C@H]1O[C@@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.51e+00 g/l
LogS (ALOGPS)
-2.45
LogP (ALOGPS)
0.57
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
6
Polar Surface Area
177.14
Refractivity
100.9191
Polarizability
41.32320001431223
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.711791025098537
pKa (strongest acidic)
8.747677602811091
Number of Rings
3
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Dihydrochalcones

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
StrawberryFruit, Berries 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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